| Index | Reaction | Family | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 491. | ![]() |
⇔ | ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -5.11 G298 (kcal/mol) = -72.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), 2-BTP(1); S(132)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.252e+00 1.962e+00 -1.011e-01 -3.015e-02 / CHEB/ 1.816e-01 2.621e-01 1.368e-04 1.487e-02 / CHEB/ -3.964e-01 1.779e-01 -2.086e-02 4.550e-03 / CHEB/ -1.888e-01 1.135e-01 -2.055e-02 8.594e-04 / CHEB/ -5.985e-02 6.629e-02 -1.485e-02 -3.656e-03 / CHEB/ -2.976e-02 3.968e-02 -4.727e-03 -4.225e-03 / | |||||||||||||||||||
| 346. | ![]() |
⇔ | + ![]() |
1,4_Linear_birad_scission | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.69
S298 (cal/mol*K) = 22.61 G298 (kcal/mol) = -35.42 |
|||||||||||||||||||
| ! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), 2-BTP(1); S(136), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000 | |||||||||||||||||||
| 347. | ![]() |
⇔ | + ![]() |
1,4_Linear_birad_scission | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.33
S298 (cal/mol*K) = 25.61 G298 (kcal/mol) = -36.96 |
|||||||||||||||||||
| ! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), 2-BTP(1); S(137), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000 | |||||||||||||||||||
| 418. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.64
S298 (cal/mol*K) = 3.00 G298 (kcal/mol) = -1.54 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(137), S(136); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(137)=S(136) 1.330000e+08 1.360 37.600 | |||||||||||||||||||
| 561. | + ![]() |
⇔ | + ![]() |
PDepNetwork #11 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #11 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.638e+00 -5.334e-04 -3.712e-04 -2.060e-04 / CHEB/ 4.364e+00 1.028e-04 7.154e-05 3.969e-05 / CHEB/ 1.642e-01 -6.196e-05 -4.310e-05 -2.391e-05 / CHEB/ 8.673e-03 3.293e-05 2.291e-05 1.271e-05 / CHEB/ -2.334e-02 3.103e-05 2.159e-05 1.198e-05 / CHEB/ -2.091e-02 2.038e-05 1.418e-05 7.870e-06 / DUPLICATE | |||||||||||||||||||
| 577. | + ![]() |
⇔ | ![]() |
PDepNetwork #19 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.80
S298 (cal/mol*K) = -34.48 G298 (kcal/mol) = -22.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #19 ! Flux pairs: HBR(92), 2-BTP(1); CF3CCH(84), 2-BTP(1); HBR(92)+CF3CCH(84)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.766e+00 1.205e-01 -3.163e-02 3.291e-03 / CHEB/ 1.628e+01 2.269e-01 -5.813e-02 5.423e-03 / CHEB/ -1.648e-01 1.892e-01 -4.466e-02 2.524e-03 / CHEB/ -1.258e-01 1.389e-01 -2.757e-02 -7.611e-04 / CHEB/ -8.577e-02 8.888e-02 -1.199e-02 -3.130e-03 / CHEB/ -5.185e-02 4.859e-02 -1.407e-03 -3.960e-03 / | |||||||||||||||||||
| 502. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = 29.37 G298 (kcal/mol) = -50.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), HBR(92); S(132), CF3CCH(84); S(132)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.294e+00 2.800e-01 -6.626e-02 -6.906e-03 / CHEB/ 5.385e+00 5.380e-01 -8.776e-02 -1.693e-03 / CHEB/ 2.416e-01 3.972e-01 -4.027e-02 -2.991e-03 / CHEB/ -1.570e-01 2.222e-01 -5.658e-03 -7.599e-03 / CHEB/ -8.517e-02 8.624e-02 1.045e-02 -8.691e-03 / CHEB/ -4.069e-02 1.671e-02 1.476e-02 -5.184e-03 / | |||||||||||||||||||
| 554. | ![]() |
⇔ | ![]() |
PDepNetwork #6 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #6 ! Flux pairs: O2(157), O2(4); O2(157)(+M)=O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.209e+00 1.542e+00 -2.416e-01 -7.167e-02 / CHEB/ 5.528e-03 8.145e-02 3.126e-02 -1.611e-03 / CHEB/ -8.613e-02 5.841e-02 2.198e-02 -1.523e-03 / CHEB/ 2.799e-02 -2.480e-02 -6.944e-03 2.982e-03 / CHEB/ -6.438e-03 4.428e-03 1.422e-03 -2.313e-04 / CHEB/ -2.729e-02 1.967e-02 6.857e-03 -1.015e-03 / | |||||||||||||||||||
| 594. | + ![]() |
⇔ | + ![]() |
PDepNetwork #10 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.868e+00 -2.183e-02 -1.497e-02 -8.103e-03 / CHEB/ 4.075e+00 1.911e-02 1.302e-02 6.978e-03 / CHEB/ 1.345e-01 9.422e-04 7.028e-04 4.329e-04 / CHEB/ -4.696e-03 2.866e-04 2.018e-04 1.142e-04 / CHEB/ -2.281e-02 2.325e-05 1.761e-05 1.108e-05 / CHEB/ -1.692e-02 -3.002e-05 -2.051e-05 -1.104e-05 / DUPLICATE | |||||||||||||||||||
| 784. | + ![]() |
⇔ | + ![]() |
PDepNetwork #23 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #23 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.387e+00 -2.117e-03 -1.471e-03 -8.136e-04 / CHEB/ 2.380e+00 1.794e-03 1.244e-03 6.862e-04 / CHEB/ 1.444e-01 -4.754e-04 -3.285e-04 -1.803e-04 / CHEB/ 5.581e-02 3.515e-05 2.379e-05 1.259e-05 / CHEB/ 1.870e-02 1.312e-05 9.188e-06 5.154e-06 / CHEB/ 4.653e-03 5.991e-06 4.190e-06 2.345e-06 / DUPLICATE | |||||||||||||||||||
| 804. | + ![]() |
⇔ | + ![]() |
PDepNetwork #22 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #22 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.519e+00 -1.840e-02 -1.265e-02 -6.876e-03 / CHEB/ 4.179e+00 1.776e-02 1.216e-02 6.560e-03 / CHEB/ 1.521e-01 4.152e-05 7.545e-05 8.421e-05 / CHEB/ 4.343e-02 -4.219e-04 -2.904e-04 -1.582e-04 / CHEB/ 1.888e-02 -2.498e-04 -1.735e-04 -9.592e-05 / CHEB/ 8.707e-03 -7.494e-05 -5.253e-05 -2.951e-05 / DUPLICATE | |||||||||||||||||||
| 438. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -27.09 G298 (kcal/mol) = 1.58 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(186), S(137); BR(90), S(137); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(186)=S(137) 8.000000e+12 0.000 2.036 | |||||||||||||||||||
| 836. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 9.36
S298 (cal/mol*K) = -10.79 G298 (kcal/mol) = 12.58 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(186), S(317); ! Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(186)=S(317) 8.520000e+08 0.890 10.400 | |||||||||||||||||||
| 830. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62 G298 (kcal/mol) = -3.42 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(311), S(186); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(311)=S(186) 1.330000e+08 1.360 37.600 | |||||||||||||||||||
| 919. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.32
S298 (cal/mol*K) = -6.17 G298 (kcal/mol) = 9.16 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(311), S(317); ! From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H ! Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(311)=S(317) 8.520000e+08 0.890 10.400 | |||||||||||||||||||
| 942. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -20.50 G298 (kcal/mol) = 0.10 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(362), S(311); BR(90), S(311); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(362)=S(311) 1.600000e+13 0.000 2.191 | |||||||||||||||||||
| 366. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.55
S298 (cal/mol*K) = 44.83 G298 (kcal/mol) = 89.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), CF3(45); 2-BTP(1), S(129); 2-BTP(1)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.525e+01 3.287e-01 -5.776e-02 4.735e-03 / CHEB/ 3.208e+01 5.624e-01 -9.283e-02 3.534e-03 / CHEB/ -4.995e-01 3.611e-01 -4.964e-02 -4.671e-03 / CHEB/ -2.462e-01 1.774e-01 -1.244e-02 -8.950e-03 / CHEB/ -1.088e-01 6.822e-02 8.140e-03 -8.986e-03 / CHEB/ -4.856e-02 2.017e-02 1.443e-02 -6.690e-03 / | |||||||||||||||||||
| 498. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 39.72 G298 (kcal/mol) = 16.23 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), CF3(45); S(132), S(129); S(132)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.176e-01 4.475e-01 -7.520e-02 1.245e-03 / CHEB/ 9.988e+00 7.277e-01 -8.485e-02 -8.849e-03 / CHEB/ -4.517e-02 4.135e-01 -1.868e-02 -1.411e-02 / CHEB/ -9.570e-02 1.586e-01 1.159e-02 -1.035e-02 / CHEB/ -4.541e-03 3.240e-02 1.918e-02 -6.014e-03 / CHEB/ -1.185e-02 -4.565e-03 1.845e-02 -2.852e-03 / | |||||||||||||||||||
| 583. | + ![]() |
⇔ | + ![]() |
PDepNetwork #19 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.76
S298 (cal/mol*K) = 10.35 G298 (kcal/mol) = 66.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(129); HBR(92), CF3(45); HBR(92)+CF3CCH(84)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.724e+01 -1.552e+00 -5.026e-02 2.765e-03 / CHEB/ 2.421e+01 7.449e-01 -7.646e-02 -1.416e-03 / CHEB/ 3.487e-01 4.291e-01 -3.272e-02 -9.235e-03 / CHEB/ 6.466e-02 1.640e-01 3.420e-03 -1.076e-02 / CHEB/ -1.405e-03 3.561e-02 2.151e-02 -8.509e-03 / CHEB/ -2.833e-02 -3.837e-04 2.311e-02 -5.025e-03 / | |||||||||||||||||||
| 420. | ![]() |
⇔ | ![]() |
Birad_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.03
S298 (cal/mol*K) = -20.10 G298 (kcal/mol) = -52.04 |
|||||||||||||||||||
| ! Template reaction: Birad_recombination ! Flux pairs: S(136), S(172); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(136)=S(172) 1.620000e+12 -0.305 1.980 | |||||||||||||||||||
| 1121. | + ![]() |
⇔ | + ![]() |
PDepNetwork #37 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.181e+01 -1.811e-02 -1.246e-02 -6.786e-03 / CHEB/ 2.141e-01 1.613e-02 1.105e-02 5.971e-03 / CHEB/ -1.067e-01 9.267e-04 6.771e-04 4.050e-04 / CHEB/ -7.711e-02 1.657e-04 1.169e-04 6.642e-05 / CHEB/ -3.592e-02 -1.238e-04 -8.492e-05 -4.600e-05 / CHEB/ -1.000e-02 -1.516e-04 -1.050e-04 -5.783e-05 / DUPLICATE | |||||||||||||||||||
| 422. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.46
S298 (cal/mol*K) = -34.81 G298 (kcal/mol) = -17.08 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(136); S(164), S(136); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R 2-BTP(1)+S(164)=S(136) 9.250000e+00 2.890 3.811 | |||||||||||||||||||
| 425. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -47.01 G298 (kcal/mol) = -69.59 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(164), S(136); S(164), S(136); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(136) 1.409895e+13 -0.127 0.000 | |||||||||||||||||||
| 439. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE | |||||||||||||||||||
| 443. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.95
S298 (cal/mol*K) = -50.01 G298 (kcal/mol) = -68.05 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(164), S(137); S(164), S(137); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(137) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 1120. | + ![]() |
⇔ | + ![]() |
PDepNetwork #37 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -29.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.215e+01 -1.823e-02 -1.254e-02 -6.831e-03 / CHEB/ -1.037e-01 1.608e-02 1.101e-02 5.950e-03 / CHEB/ -2.162e-01 9.546e-04 6.961e-04 4.152e-04 / CHEB/ -1.061e-01 2.100e-04 1.476e-04 8.326e-05 / CHEB/ -4.519e-02 -9.169e-05 -6.262e-05 -3.367e-05 / CHEB/ -1.436e-02 -1.381e-04 -9.556e-05 -5.256e-05 / DUPLICATE | |||||||||||||||||||
| 644. | + ![]() |
⇔ | + ![]() |
PDepNetwork #15 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #15 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.182e+01 -2.471e-02 -1.696e-02 -9.198e-03 / CHEB/ 2.006e+01 1.706e-02 1.161e-02 6.207e-03 / CHEB/ 2.569e-01 8.681e-04 6.420e-04 3.906e-04 / CHEB/ 5.064e-02 6.155e-04 4.256e-04 2.338e-04 / CHEB/ 6.658e-03 3.679e-04 2.552e-04 1.409e-04 / CHEB/ -2.887e-03 2.186e-04 1.517e-04 8.383e-05 / DUPLICATE | |||||||||||||||||||
| 686. | + ![]() |
⇔ | + ![]() |
PDepNetwork #14 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #14 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.203e+01 -2.092e-02 -1.439e-02 -7.827e-03 / CHEB/ 2.009e+01 1.530e-02 1.045e-02 5.620e-03 / CHEB/ 2.422e-01 7.810e-04 5.739e-04 3.461e-04 / CHEB/ 5.049e-02 4.727e-04 3.283e-04 1.817e-04 / CHEB/ -2.323e-03 3.202e-04 2.222e-04 1.228e-04 / CHEB/ -1.619e-02 2.112e-04 1.466e-04 8.105e-05 / DUPLICATE | |||||||||||||||||||
| 725. | + ![]() |
⇔ | + ![]() |
PDepNetwork #13 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #13 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.130e+01 -2.491e-02 -1.710e-02 -9.270e-03 / CHEB/ 2.070e+01 1.701e-02 1.158e-02 6.187e-03 / CHEB/ 2.500e-01 1.059e-03 7.730e-04 4.616e-04 / CHEB/ 4.626e-02 8.287e-04 5.728e-04 3.143e-04 / CHEB/ -7.058e-03 5.300e-04 3.673e-04 2.025e-04 / CHEB/ -1.841e-02 3.232e-04 2.242e-04 1.238e-04 / DUPLICATE | |||||||||||||||||||
| 763. | + ![]() |
⇔ | + ![]() |
PDepNetwork #12 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #12 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.216e+01 -2.540e-02 -1.743e-02 -9.450e-03 / CHEB/ 2.077e+01 1.680e-02 1.142e-02 6.098e-03 / CHEB/ 2.670e-01 7.130e-04 5.344e-04 3.312e-04 / CHEB/ 7.818e-02 5.671e-04 3.914e-04 2.143e-04 / CHEB/ 1.801e-02 3.533e-04 2.447e-04 1.348e-04 / CHEB/ -2.234e-03 2.183e-04 1.513e-04 8.343e-05 / DUPLICATE | |||||||||||||||||||
| 1051. | ![]() |
⇔ | ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), 2-BTP(1); S(164)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.703e+00 1.532e-01 -8.469e-02 3.689e-02 / CHEB/ -1.018e-01 1.455e-01 -6.285e-02 1.909e-02 / CHEB/ -6.924e-02 9.189e-02 -3.137e-02 5.469e-03 / CHEB/ -5.237e-02 6.656e-02 -1.938e-02 1.733e-03 / CHEB/ -3.906e-02 4.802e-02 -1.219e-02 1.980e-04 / CHEB/ -2.730e-02 3.252e-02 -7.089e-03 -5.221e-04 / | |||||||||||||||||||
| 1055. | ![]() |
⇔ | ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 18.34
S298 (cal/mol*K) = -7.09 G298 (kcal/mol) = 20.46 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), S(132); S(164)(+M)=S(132)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.248e+00 2.130e-01 -1.695e-01 1.402e-02 / CHEB/ 8.104e+00 4.799e-01 -8.255e-02 3.078e-02 / CHEB/ 2.185e-01 3.023e-01 -6.334e-02 5.183e-03 / CHEB/ -1.285e-01 1.939e-01 -3.026e-02 -1.629e-03 / CHEB/ -1.240e-01 9.935e-02 -9.512e-03 -6.571e-03 / CHEB/ -8.628e-02 3.650e-02 4.051e-03 -6.146e-03 / | |||||||||||||||||||
| 1056. | ![]() |
⇔ | + ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 46.41
S298 (cal/mol*K) = 32.63 G298 (kcal/mol) = 36.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), CF3(45); S(164), S(129); S(164)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.066e+00 -1.470e+00 -1.376e-01 3.985e-02 / CHEB/ 1.517e+01 7.683e-01 -1.401e-01 1.636e-02 / CHEB/ -1.371e-01 4.514e-01 -6.172e-02 -6.109e-03 / CHEB/ -1.327e-01 1.997e-01 -1.404e-02 -1.137e-02 / CHEB/ -9.560e-02 6.551e-02 8.676e-03 -9.512e-03 / CHEB/ -6.942e-02 1.671e-02 1.356e-02 -5.533e-03 / | |||||||||||||||||||
| 1057. | ![]() |
⇔ | + ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.35
S298 (cal/mol*K) = 22.28 G298 (kcal/mol) = -29.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), HBR(92); S(164), CF3CCH(84); S(164)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -1.686e+00 -1.173e-01 3.922e-02 / CHEB/ 9.983e+00 4.381e-01 -1.191e-01 2.181e-02 / CHEB/ 2.020e-01 3.094e-01 -6.569e-02 4.016e-03 / CHEB/ -9.257e-02 1.933e-01 -2.938e-02 -3.289e-03 / CHEB/ -1.359e-01 9.743e-02 -4.649e-03 -5.889e-03 / CHEB/ -9.752e-02 3.408e-02 7.720e-03 -5.326e-03 / | |||||||||||||||||||
| 1090. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE | |||||||||||||||||||
| 1091. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81 G298 (kcal/mol) = -15.54 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(164)=S(137) 2.520000e+03 2.410 3.957 DUPLICATE | |||||||||||||||||||
| 133. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02 G298 (kcal/mol) = -14.68 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); OH(2), H2O(5); OH(2)+CH4(3)=H2O(5)+CH3(19) 9.839000e+05 2.182 2.446 | |||||||||||||||||||
| 876. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -7.55 G298 (kcal/mol) = -15.32 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); HBR(92), BR(90); ! Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] ! family: H_Abstraction HBR(92)+CH3(19)=BR(90)+CH4(3) 1.390000e+12 0.000 -0.143 | |||||||||||||||||||
| 1206. | ![]() |
⇔ | ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = -7.92 G298 (kcal/mol) = -8.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(362); S(379)(+M)=S(362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.091e-01 3.581e-01 -7.420e-02 4.859e-04 / CHEB/ 1.016e+01 6.464e-01 -1.248e-01 -2.463e-03 / CHEB/ -4.118e-01 4.762e-01 -7.035e-02 -9.004e-03 / CHEB/ -2.875e-01 2.879e-01 -1.789e-02 -1.208e-02 / CHEB/ -1.754e-01 1.473e-01 1.023e-02 -9.211e-03 / CHEB/ -1.015e-01 7.057e-02 1.415e-02 -3.508e-03 / | |||||||||||||||||||
| 1235. | + ![]() |
⇔ | + ![]() |
PDepNetwork #28 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #28 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.069e+01 -4.626e-03 -3.209e-03 -1.772e-03 / CHEB/ 2.047e+01 -3.323e-03 -2.300e-03 -1.265e-03 / CHEB/ 5.448e-01 -4.180e-04 -2.889e-04 -1.585e-04 / CHEB/ 1.446e-01 1.595e-03 1.104e-03 6.068e-04 / CHEB/ 3.920e-02 1.659e-03 1.147e-03 6.296e-04 / CHEB/ 6.963e-03 6.597e-04 4.553e-04 2.493e-04 / DUPLICATE | |||||||||||||||||||
| 1295. | + ![]() |
⇔ | + ![]() |
PDepNetwork #27 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #27 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.054e+01 -5.622e-03 -3.897e-03 -2.149e-03 / CHEB/ 2.056e+01 -4.136e-03 -2.859e-03 -1.570e-03 / CHEB/ 5.526e-01 -5.702e-04 -3.941e-04 -2.163e-04 / CHEB/ 1.405e-01 1.881e-03 1.301e-03 7.143e-04 / CHEB/ 3.482e-02 1.508e-03 1.042e-03 5.711e-04 / CHEB/ 3.491e-03 3.747e-04 2.585e-04 1.414e-04 / DUPLICATE | |||||||||||||||||||
| 4457. | + ![]() |
⇔ | ![]() |
PDepNetwork #244 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -42.58 G298 (kcal/mol) = -56.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #244 ! Flux pairs: CF2(43), 2-BTP(1); S(125), 2-BTP(1); CF2(43)+S(125)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.631e-01 1.483e+00 -1.359e-01 -1.299e-02 / CHEB/ 1.096e+01 -2.596e-01 -3.631e-02 1.184e-02 / CHEB/ -1.725e+00 2.482e-01 3.337e-03 -1.818e-02 / CHEB/ -5.933e-01 1.359e-01 -1.876e-02 -5.992e-03 / CHEB/ -2.391e-01 4.662e-02 1.697e-02 -2.101e-03 / CHEB/ -1.135e-01 2.664e-02 1.334e-02 -9.514e-03 / | |||||||||||||||||||
| 494. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = 37.47 G298 (kcal/mol) = -16.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), CF2(43); S(132), S(125); S(132)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.985e-01 1.732e+00 -8.693e-02 -1.514e-02 / CHEB/ 1.043e+01 -2.100e-01 -6.233e-02 -7.608e-03 / CHEB/ -1.678e+00 1.937e-01 4.246e-02 -1.138e-03 / CHEB/ -5.216e-01 1.731e-01 1.427e-02 -1.249e-02 / CHEB/ -1.475e-01 1.287e-02 -3.059e-03 -2.290e-03 / CHEB/ -8.579e-02 -1.861e-02 1.867e-02 6.181e-03 / | |||||||||||||||||||
| 4462. | + ![]() |
⇔ | + ![]() |
PDepNetwork #244 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -8.10 G298 (kcal/mol) = -33.99 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), CF3CCH(84); CF2(43), HBR(92); CF2(43)+S(125)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.828e+00 -3.815e-01 -1.085e-01 -1.431e-02 / CHEB/ 1.265e+01 -1.233e-01 -1.120e-02 7.352e-03 / CHEB/ -1.005e+00 2.335e-01 1.352e-02 -1.638e-02 / CHEB/ -3.138e-01 9.519e-02 -9.589e-03 -3.240e-03 / CHEB/ -1.532e-01 2.046e-02 1.764e-02 2.197e-04 / CHEB/ -1.018e-01 1.210e-02 1.093e-02 -5.883e-03 / | |||||||||||||||||||
| 1058. | ![]() |
⇔ | + ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 30.37 G298 (kcal/mol) = 4.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), CF2(43); S(164), S(125); S(164)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.825e+00 -1.350e-01 -1.710e-01 2.464e-02 / CHEB/ 1.583e+01 -8.944e-02 -1.320e-01 1.108e-02 / CHEB/ -1.789e+00 3.013e-01 -5.022e-04 -1.719e-03 / CHEB/ -5.853e-01 2.734e-01 -1.748e-02 -1.856e-02 / CHEB/ -2.508e-01 8.436e-02 -2.311e-02 -7.921e-03 / CHEB/ -1.522e-01 2.429e-02 9.695e-03 2.067e-03 / | |||||||||||||||||||
| 1398. | + ![]() |
⇔ | + ![]() |
PDepNetwork #56 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #56 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.217e+01 -2.229e-02 -1.531e-02 -8.314e-03 / CHEB/ 2.059e+01 1.698e-02 1.158e-02 6.212e-03 / CHEB/ 1.850e-01 5.488e-04 4.219e-04 2.705e-04 / CHEB/ 3.265e-02 1.817e-04 1.270e-04 7.105e-05 / CHEB/ 3.613e-03 7.506e-05 5.251e-05 2.939e-05 / CHEB/ -3.096e-03 4.949e-05 3.444e-05 1.912e-05 / DUPLICATE | |||||||||||||||||||
| 1446. | + ![]() |
⇔ | + ![]() |
PDepNetwork #55 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #55 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+01 -3.219e-03 -2.237e-03 -1.239e-03 / CHEB/ 2.145e+01 -3.190e-05 -2.209e-05 -1.216e-05 / CHEB/ 2.714e-01 2.500e-04 1.734e-04 9.579e-05 / CHEB/ 6.570e-02 9.559e-05 6.634e-05 3.666e-05 / CHEB/ 1.492e-02 5.786e-05 4.020e-05 2.225e-05 / CHEB/ -7.331e-04 5.222e-05 3.627e-05 2.007e-05 / DUPLICATE | |||||||||||||||||||
| 1492. | + ![]() |
⇔ | + ![]() |
PDepNetwork #54 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #54 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.324e+01 -2.569e-02 -1.763e-02 -9.555e-03 / CHEB/ 2.131e+01 1.694e-02 1.152e-02 6.143e-03 / CHEB/ 2.837e-01 5.791e-04 4.433e-04 2.825e-04 / CHEB/ 6.455e-02 4.532e-04 3.125e-04 1.708e-04 / CHEB/ 1.408e-02 2.536e-04 1.757e-04 9.685e-05 / CHEB/ 6.658e-04 1.368e-04 9.493e-05 5.243e-05 / DUPLICATE | |||||||||||||||||||
| 1536. | + ![]() |
⇔ | + ![]() |
PDepNetwork #53 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #53 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -5.316e-03 -3.691e-03 -2.041e-03 / CHEB/ 2.119e+01 1.035e-03 7.172e-04 3.951e-04 / CHEB/ 4.644e-01 3.965e-04 2.747e-04 1.513e-04 / CHEB/ 1.375e-01 2.896e-05 2.018e-05 1.123e-05 / CHEB/ 4.672e-02 -1.040e-06 -6.432e-07 -2.836e-07 / CHEB/ 1.511e-02 1.474e-05 1.024e-05 5.672e-06 / DUPLICATE | |||||||||||||||||||
| 4. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34 G298 (kcal/mol) = -14.66 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); OH(2), O(9); OH(2)+OH(2)=O(9)+H2O(5) 3.161000e+04 2.420 -1.928 | |||||||||||||||||||
| 8. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96 G298 (kcal/mol) = -110.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); O(9), O2(4); O(9)+O(9)+M=O2(4)+M 6.160e+15 -0.500 0.000 H2(10)/2.50/ CO(15)/1.90/ H2O(5)/12.00/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/ | |||||||||||||||||||
| 132. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36 G298 (kcal/mol) = -0.02 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); O(9), OH(2); O(9)+CH4(3)=OH(2)+CH3(19) 6.786000e+08 1.560 8.485 | |||||||||||||||||||
| 18. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26 G298 (kcal/mol) = -53.56 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); O(9), OH(2); O(9)+HO2(13)=O2(4)+OH(2) 1.609000e+13 0.000 -0.445 | |||||||||||||||||||
| 19. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60 G298 (kcal/mol) = -68.23 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 4.534000e+14 0.000 10.930 DUPLICATE | |||||||||||||||||||
| 99. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62 G298 (kcal/mol) = -53.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH4(3); HO2(13), O2(4); HO2(13)+CH3(19)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022 | |||||||||||||||||||
| 533. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.24
S298 (cal/mol*K) = -0.07 G298 (kcal/mol) = -38.22 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); HO2(13), O2(4); ! Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction BR(90)+HO2(13)=O2(4)+HBR(92) 8.690000e+09 1.000 0.468 | |||||||||||||||||||
| 1571. | ![]() |
⇔ | + ![]() |
PDepNetwork #61 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 65.49
S298 (cal/mol*K) = 27.69 G298 (kcal/mol) = 57.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #61 ! Flux pairs: HO2(13), O(9); HO2(13), OH(2); HO2(13)(+M)=O(9)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.594e+01 1.997e+00 -1.950e-03 -1.079e-03 / CHEB/ 2.055e+01 2.621e-03 1.820e-03 1.006e-03 / CHEB/ -1.249e-01 -2.575e-04 -1.774e-04 -9.691e-05 / CHEB/ -1.097e-01 2.588e-04 1.793e-04 9.878e-05 / CHEB/ -3.103e-02 -1.413e-04 -9.784e-05 -5.386e-05 / CHEB/ -2.034e-02 2.067e-05 1.429e-05 7.842e-06 / | |||||||||||||||||||
| 1574. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -29.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.217e+01 -1.793e-02 -1.233e-02 -6.714e-03 / CHEB/ -8.362e-02 1.607e-02 1.101e-02 5.946e-03 / CHEB/ -2.064e-01 8.729e-04 6.392e-04 3.837e-04 / CHEB/ -1.020e-01 1.484e-04 1.048e-04 5.955e-05 / CHEB/ -4.362e-02 -1.165e-04 -7.986e-05 -4.322e-05 / CHEB/ -1.373e-02 -1.411e-04 -9.769e-05 -5.374e-05 / DUPLICATE | |||||||||||||||||||
| 1575. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.221e+01 -7.129e-03 -4.875e-03 -2.628e-03 / CHEB/ 1.586e-01 6.152e-03 4.173e-03 2.217e-03 / CHEB/ -1.816e-01 -1.233e-04 -6.169e-05 -1.234e-05 / CHEB/ -1.038e-01 3.068e-04 2.117e-04 1.159e-04 / CHEB/ -4.699e-02 2.907e-05 2.115e-05 1.259e-05 / CHEB/ -1.524e-02 -3.830e-05 -2.624e-05 -1.419e-05 / DUPLICATE | |||||||||||||||||||
| 1315. | + ![]() |
⇔ | + ![]() |
PDepNetwork #34 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -4.19 G298 (kcal/mol) = -12.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #34 ! Flux pairs: S(129), S(479); O2(4), O(9); O2(4)+S(129)(+M)=O(9)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.300e+01 -1.277e-02 -8.765e-03 -4.753e-03 / CHEB/ 6.412e-03 1.668e-02 1.142e-02 6.159e-03 / CHEB/ -5.121e-03 -4.762e-03 -3.219e-03 -1.700e-03 / CHEB/ -1.091e-03 4.839e-05 8.868e-06 -1.757e-05 / CHEB/ -9.347e-05 4.495e-04 3.126e-04 1.733e-04 / CHEB/ 2.788e-05 1.150e-04 8.133e-05 4.634e-05 / | |||||||||||||||||||
| 1725. | ![]() |
⇔ | + ![]() |
PDepNetwork #67 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 132.42
S298 (cal/mol*K) = 32.14 G298 (kcal/mol) = 122.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #67 ! Flux pairs: S(479), O(9); S(479), S(129); S(479)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.390e+01 2.000e+00 -3.145e-04 -1.745e-04 / CHEB/ 4.224e+01 2.400e-04 1.670e-04 9.266e-05 / CHEB/ 5.150e-02 -8.978e-05 -6.246e-05 -3.465e-05 / CHEB/ 6.248e-02 -5.837e-05 -4.062e-05 -2.254e-05 / CHEB/ 1.803e-02 -1.519e-05 -1.057e-05 -5.865e-06 / CHEB/ -1.103e-02 8.722e-07 6.091e-07 3.400e-07 / | |||||||||||||||||||
| 3523. | + ![]() |
⇔ | ![]() |
PDepNetwork #182 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.01
S298 (cal/mol*K) = -28.76 G298 (kcal/mol) = -6.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #182 ! Flux pairs: BR(90), S(479); CH2CO(28), S(479); BR(90)+CH2CO(28)(+M)=S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.054e+01 1.262e+00 -1.385e-01 -1.206e-02 / CHEB/ -5.499e-01 6.755e-01 8.241e-02 -8.175e-03 / CHEB/ -1.686e-01 5.110e-02 3.447e-02 9.128e-03 / CHEB/ 1.530e-02 -2.493e-02 -8.101e-04 1.926e-03 / CHEB/ 2.909e-02 -8.974e-03 -2.148e-03 -4.600e-04 / CHEB/ 6.668e-03 8.382e-04 5.355e-04 1.818e-05 / | |||||||||||||||||||
| 1792. | + ![]() |
⇔ | + ![]() |
PDepNetwork #85 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #85 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.178e+01 -2.379e-02 -1.633e-02 -8.855e-03 / CHEB/ 2.030e+01 1.777e-02 1.211e-02 6.483e-03 / CHEB/ 1.552e-01 1.208e-03 8.778e-04 5.210e-04 / CHEB/ 4.385e-03 6.211e-04 4.310e-04 2.382e-04 / CHEB/ -1.546e-02 2.387e-04 1.667e-04 9.306e-05 / CHEB/ -1.373e-02 7.766e-05 5.455e-05 3.074e-05 / DUPLICATE | |||||||||||||||||||
| 1835. | + ![]() |
⇔ | + ![]() |
PDepNetwork #84 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #84 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.800e+01 -2.199e-02 -1.509e-02 -8.184e-03 / CHEB/ 2.463e+01 1.920e-02 1.311e-02 7.045e-03 / CHEB/ 7.200e-02 1.929e-03 1.377e-03 7.964e-04 / CHEB/ -4.894e-02 4.294e-04 3.017e-04 1.701e-04 / CHEB/ -3.243e-02 -2.352e-04 -1.600e-04 -8.537e-05 / CHEB/ -1.212e-02 -2.917e-04 -2.014e-04 -1.103e-04 / DUPLICATE | |||||||||||||||||||
| 1883. | + ![]() |
⇔ | + ![]() |
PDepNetwork #83 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #83 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.171e+01 -1.959e-02 -1.349e-02 -7.351e-03 / CHEB/ 1.973e+01 1.317e-02 9.007e-03 4.854e-03 / CHEB/ 2.514e-01 7.677e-04 5.547e-04 3.264e-04 / CHEB/ 4.855e-02 3.645e-04 2.536e-04 1.406e-04 / CHEB/ 3.636e-03 2.368e-04 1.643e-04 9.076e-05 / CHEB/ -6.861e-03 1.548e-04 1.074e-04 5.932e-05 / DUPLICATE | |||||||||||||||||||
| 1933. | + ![]() |
⇔ | + ![]() |
PDepNetwork #82 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.293e+01 -2.371e-02 -1.627e-02 -8.826e-03 / CHEB/ 2.093e+01 1.775e-02 1.209e-02 6.475e-03 / CHEB/ 2.320e-01 1.057e-03 7.737e-04 4.640e-04 / CHEB/ 4.062e-02 4.372e-04 3.039e-04 1.684e-04 / CHEB/ 6.268e-03 9.091e-05 6.435e-05 3.670e-05 / CHEB/ -3.234e-05 -1.205e-05 -7.746e-06 -3.713e-06 / DUPLICATE | |||||||||||||||||||
| 1972. | + ![]() |
⇔ | + ![]() |
PDepNetwork #81 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #81 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.728e+01 -2.283e-02 -1.568e-02 -8.508e-03 / CHEB/ 2.447e+01 1.756e-02 1.198e-02 6.428e-03 / CHEB/ 2.194e-01 1.777e-03 1.267e-03 7.313e-04 / CHEB/ -5.091e-03 9.809e-04 6.801e-04 3.752e-04 / CHEB/ -3.211e-02 3.217e-04 2.249e-04 1.257e-04 / CHEB/ -2.348e-02 1.808e-06 2.668e-06 2.768e-06 / DUPLICATE | |||||||||||||||||||
| 2015. | + ![]() |
⇔ | + ![]() |
PDepNetwork #80 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #80 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -2.571e-02 -1.764e-02 -9.555e-03 / CHEB/ 1.942e+01 1.748e-02 1.189e-02 6.344e-03 / CHEB/ 2.549e-01 9.593e-04 7.067e-04 4.277e-04 / CHEB/ 4.114e-02 7.265e-04 5.019e-04 2.752e-04 / CHEB/ -3.910e-03 4.431e-04 3.071e-04 1.693e-04 / CHEB/ -1.217e-02 2.573e-04 1.786e-04 9.867e-05 / DUPLICATE | |||||||||||||||||||
| 2080. | ![]() |
⇔ | ![]() |
PDepNetwork #93 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -1.21 G298 (kcal/mol) = -8.70 |
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| ! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), S(362); S(380)(+M)=S(362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.137e+00 3.851e-01 -9.897e-02 4.335e-03 / CHEB/ 6.083e+00 6.583e-01 -1.515e-01 -1.483e-03 / CHEB/ -3.365e-01 4.249e-01 -6.301e-02 -1.606e-02 / CHEB/ -2.314e-01 2.306e-01 -5.002e-03 -1.770e-02 / CHEB/ -1.460e-01 1.287e-01 9.580e-03 -1.031e-02 / CHEB/ -9.555e-02 8.108e-02 6.891e-03 -4.364e-03 / | |||||||||||||||||||
| 1250. | ![]() |
⇔ | ![]() |
PDepNetwork #44 | |||||||||||||||
|
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| H298 (kcal/mol) = -2.24
S298 (cal/mol*K) = -6.70 G298 (kcal/mol) = -0.24 |
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| ! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(380); S(379)(+M)=S(380)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.187e+00 -9.428e-01 -2.809e-01 2.079e-02 / CHEB/ 1.208e+01 1.276e+00 -2.001e-01 -4.444e-02 / CHEB/ -2.208e-01 5.578e-01 -1.573e-02 -2.460e-02 / CHEB/ -3.495e-01 2.730e-01 1.235e-02 -5.181e-03 / CHEB/ -1.717e-01 1.809e-01 1.243e-02 -6.351e-03 / CHEB/ -5.979e-02 1.130e-01 1.469e-02 -5.961e-03 / | |||||||||||||||||||
| 1234. | + ![]() |
⇔ | ![]() |
PDepNetwork #28 | |||||||||||||||
|
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| H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07 G298 (kcal/mol) = -2.94 |
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| ! PDep reaction: PDepNetwork #28 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.181e+00 -1.528e-01 -1.195e-02 / CHEB/ -5.612e-01 7.409e-01 6.031e-02 -2.114e-02 / CHEB/ -1.851e-01 7.178e-02 5.386e-02 9.497e-03 / CHEB/ -8.263e-02 -3.612e-03 1.818e-02 7.498e-03 / CHEB/ -5.472e-02 -1.023e-03 6.583e-03 3.853e-03 / CHEB/ -1.406e-02 -1.021e-02 -1.021e-03 1.960e-03 / DUPLICATE | |||||||||||||||||||
| 1304. | + ![]() |
⇔ | ![]() |
PDepNetwork #27 | |||||||||||||||
|
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| H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07 G298 (kcal/mol) = -2.94 |
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| ! PDep reaction: PDepNetwork #27 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.174e+00 -1.518e-01 -1.157e-02 / CHEB/ -5.729e-01 7.544e-01 5.850e-02 -2.182e-02 / CHEB/ -1.766e-01 6.189e-02 5.525e-02 9.990e-03 / CHEB/ -8.685e-02 1.470e-03 1.736e-02 7.255e-03 / CHEB/ -5.451e-02 -1.514e-03 6.843e-03 3.859e-03 / CHEB/ -1.155e-02 -1.284e-02 -8.837e-04 2.113e-03 / DUPLICATE | |||||||||||||||||||
| 2171. | ![]() |
⇔ | + ![]() |
PDepNetwork #96 | |||||||||||||||
|
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| H298 (kcal/mol) = 66.55
S298 (cal/mol*K) = 37.27 G298 (kcal/mol) = 55.44 |
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| ! PDep reaction: PDepNetwork #96 ! Flux pairs: S(144), BR(90); S(144), S(164); S(144)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.776e+01 1.995e+00 -3.508e-03 -1.936e-03 / CHEB/ 2.365e+01 -3.464e-03 -2.396e-03 -1.316e-03 / CHEB/ 5.058e-01 -7.470e-04 -5.168e-04 -2.841e-04 / CHEB/ -3.272e-02 1.734e-03 1.200e-03 6.593e-04 / CHEB/ -7.243e-02 1.737e-03 1.200e-03 6.583e-04 / CHEB/ -9.329e-03 6.679e-04 4.604e-04 2.515e-04 / | |||||||||||||||||||
| 2206. | + ![]() |
⇔ | + ![]() |
PDepNetwork #100 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #100 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.195e+00 -1.065e-02 -7.350e-03 -4.020e-03 / CHEB/ 4.064e+00 8.338e-03 5.718e-03 3.097e-03 / CHEB/ -6.158e-02 -1.409e-03 -9.547e-04 -5.061e-04 / CHEB/ -5.055e-03 -3.012e-04 -2.114e-04 -1.189e-04 / CHEB/ -3.361e-03 -7.995e-05 -5.543e-05 -3.058e-05 / CHEB/ -6.117e-03 3.404e-05 2.348e-05 1.284e-05 / DUPLICATE | |||||||||||||||||||
| 2229. | + ![]() |
⇔ | + ![]() |
PDepNetwork #99 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #99 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.004e+01 -5.848e-03 -4.057e-03 -2.241e-03 / CHEB/ 1.773e+00 1.360e-03 9.384e-04 5.136e-04 / CHEB/ 1.508e-01 -4.023e-04 -2.767e-04 -1.506e-04 / CHEB/ 2.716e-02 2.623e-04 1.812e-04 9.932e-05 / CHEB/ 5.531e-03 1.351e-04 9.356e-05 5.153e-05 / CHEB/ 6.299e-04 6.087e-05 4.222e-05 2.330e-05 / DUPLICATE | |||||||||||||||||||
| 2248. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F S(164)+S(144)=2-BTP(1)+S(144) 1.916180e+15 -0.546 0.656 | |||||||||||||||||||
| 886. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.01
S298 (cal/mol*K) = -41.67 G298 (kcal/mol) = -18.59 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(186), S(333); O2(4), S(333); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(186)=S(333) 7.684400e+13 -0.361 0.511 | |||||||||||||||||||
| 1191. | + ![]() |
⇔ | ![]() |
PDepNetwork #43 | |||||||||||||||
|
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| H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36 G298 (kcal/mol) = -22.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #43 ! Flux pairs: O2(4), CH3O2(448); CH3(19), CH3O2(448); O2(4)+CH3(19)(+M)=CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.971e-03 / CHEB/ -5.675e-01 6.238e-01 1.058e-01 -2.218e-02 / CHEB/ -4.284e-01 8.344e-02 6.324e-02 1.065e-02 / CHEB/ -1.490e-01 -1.564e-03 9.578e-03 5.769e-03 / CHEB/ -4.791e-02 4.586e-03 -6.411e-03 3.648e-04 / CHEB/ 1.197e-02 -1.467e-02 -1.285e-03 -1.467e-04 / | |||||||||||||||||||
| 2327. | ![]() |
⇔ | ![]() |
PDepNetwork #107 | |||||||||||||||
|
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| H298 (kcal/mol) = -44.95
S298 (cal/mol*K) = -4.05 G298 (kcal/mol) = -43.74 |
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| ! PDep reaction: PDepNetwork #107 ! Flux pairs: C3HF3(213), CF3CCH(84); C3HF3(213)(+M)=CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.719e+00 1.426e+00 -2.098e-01 -2.630e-02 / CHEB/ 1.983e+00 3.774e-01 9.566e-02 -2.089e-02 / CHEB/ -2.152e-01 3.675e-02 9.572e-03 1.035e-03 / CHEB/ -5.739e-02 2.516e-03 8.642e-04 1.594e-03 / CHEB/ -5.560e-02 1.342e-02 6.505e-03 2.115e-03 / CHEB/ -4.511e-02 1.051e-02 6.757e-03 2.344e-03 / | |||||||||||||||||||
| 960. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = 6.70 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(311)=BrO2(145)+S(362) 3.832360e+15 -0.546 18.954 | |||||||||||||||||||
| 2308. | ![]() |
⇔ | + ![]() |
PDepNetwork #106 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 24.93 G298 (kcal/mol) = -6.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #106 ! Flux pairs: BrO2(145), BR(90); BrO2(145), O2(4); BrO2(145)(+M)=BR(90)+O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.776e+00 1.965e+00 -2.208e-02 -1.021e-02 / CHEB/ -2.631e-01 3.215e-02 1.948e-02 8.309e-03 / CHEB/ -7.244e-02 -1.464e-03 -5.651e-04 7.212e-05 / CHEB/ -1.988e-02 -3.856e-04 -1.732e-04 -1.363e-05 / CHEB/ -7.100e-03 -8.964e-05 -5.545e-05 -2.381e-05 / CHEB/ -2.881e-03 -5.368e-05 -3.954e-05 -2.340e-05 / | |||||||||||||||||||
| 1721. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 14.38
S298 (cal/mol*K) = 3.83 G298 (kcal/mol) = 13.24 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(479)=BrO2(145)+CH2CO(28) 3.832360e+15 -0.546 24.211 | |||||||||||||||||||
| 2258. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = 9.77
S298 (cal/mol*K) = 0.13 G298 (kcal/mol) = 9.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(144)=BrO2(145)+2-BTP(1) 3.832360e+15 -0.546 21.434 | |||||||||||||||||||
| 1047. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = 0.68 G298 (kcal/mol) = -1.04 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH4(3), CH3(19); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] ! family: H_Abstraction CF3(45)+CH4(3)=CHF3(42)+CH3(19) 5.783890e-05 5.468 7.213 | |||||||||||||||||||
| 2340. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -56.65
S298 (cal/mol*K) = -6.94 G298 (kcal/mol) = -54.59 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HO2(13), O2(4); ! Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] ! family: H_Abstraction HO2(13)+CF3(45)=O2(4)+CHF3(42) 6.528190e+01 3.363 0.133 | |||||||||||||||||||
| 2356. | ![]() |
⇔ | ![]() |
PDepNetwork #109 | |||||||||||||||
|
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| H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = -0.78 G298 (kcal/mol) = -2.28 |
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| ! PDep reaction: PDepNetwork #109 ! Flux pairs: S(389), S(129); S(389)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.647e+00 2.468e+00 -8.352e-02 4.357e-03 / CHEB/ 1.161e+01 6.856e-01 -6.686e-02 -8.042e-03 / CHEB/ -2.866e-01 2.979e-01 1.711e-02 -1.171e-02 / CHEB/ -2.211e-01 7.786e-02 2.799e-02 -2.983e-04 / CHEB/ -1.479e-01 5.003e-03 1.134e-02 3.861e-03 / CHEB/ -8.234e-02 -7.398e-03 1.033e-03 1.956e-03 / | |||||||||||||||||||
| 354. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -9.35 G298 (kcal/mol) = -65.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(144)+S(127)=2-BTP(1)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 357. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -9.48 G298 (kcal/mol) = -75.23 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi BrO2(145)+S(127)=O2(4)+2-BTP(1) 1.530240e+20 -2.235 0.000 | |||||||||||||||||||
| 364. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
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| H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 34.41 G298 (kcal/mol) = 68.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), BR(90); 2-BTP(1), S(127); 2-BTP(1)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.007e+01 1.459e-01 -3.358e-02 3.089e-03 / CHEB/ 2.618e+01 2.740e-01 -6.142e-02 4.941e-03 / CHEB/ -2.117e-01 2.263e-01 -4.642e-02 1.875e-03 / CHEB/ -1.590e-01 1.634e-01 -2.762e-02 -1.522e-03 / CHEB/ -1.058e-01 1.017e-01 -1.083e-02 -3.847e-03 / CHEB/ -6.186e-02 5.321e-02 1.633e-04 -4.492e-03 / | |||||||||||||||||||
| 496. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 4.20
S298 (cal/mol*K) = 29.30 G298 (kcal/mol) = -4.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), BR(90); S(132), S(127); S(132)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.336e+00 2.658e-01 -6.674e-02 -7.887e-03 / CHEB/ 5.469e+00 5.212e-01 -8.527e-02 -8.915e-04 / CHEB/ 4.091e-01 3.893e-01 -4.107e-02 -2.366e-03 / CHEB/ -1.152e-01 2.229e-01 -7.510e-03 -7.009e-03 / CHEB/ -7.374e-02 8.999e-02 8.934e-03 -8.549e-03 / CHEB/ -3.818e-02 1.963e-02 1.412e-02 -5.312e-03 / | |||||||||||||||||||
| 531. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.48 G298 (kcal/mol) = -61.23 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3(19), CH4(3); ! Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] ! family: Disproportionation CH3(19)+S(127)=CH4(3)+CF3CCH(84) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 540. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.89
S298 (cal/mol*K) = 0.07 G298 (kcal/mol) = -45.91 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(127)=HBR(92)+CF3CCH(84) 3.976960e+09 1.243 0.000 | |||||||||||||||||||
| 581. | + ![]() |
⇔ | + ![]() |
PDepNetwork #19 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 45.89
S298 (cal/mol*K) = -0.07 G298 (kcal/mol) = 45.91 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(127); HBR(92), BR(90); HBR(92)+CF3CCH(84)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.445e+01 -1.697e+00 -4.895e-02 3.047e-03 / CHEB/ 2.025e+01 5.466e-01 -8.372e-02 3.035e-03 / CHEB/ 6.963e-01 3.987e-01 -4.976e-02 -3.518e-03 / CHEB/ 1.330e-02 2.299e-01 -1.408e-02 -8.554e-03 / CHEB/ -7.310e-02 9.841e-02 9.504e-03 -9.377e-03 / CHEB/ -5.238e-02 2.476e-02 1.795e-02 -6.942e-03 / | |||||||||||||||||||
| 837. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = -32.93 G298 (kcal/mol) = -33.05 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(186); S(127), S(186); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(186) 2.520000e+03 2.410 1.208 | |||||||||||||||||||
| 842. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -45.14 G298 (kcal/mol) = -85.55 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(127), S(186); S(164), S(186); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(186) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 866. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -7.33 G298 (kcal/mol) = -70.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(137), S(186); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(137)=2-BTP(1)+S(186) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 944. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -37.56 G298 (kcal/mol) = -29.63 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(311); S(127), S(311); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(311) 2.520000e+03 2.410 1.453 | |||||||||||||||||||
| 949. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -96.96
S298 (cal/mol*K) = -49.76 G298 (kcal/mol) = -82.13 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(127), S(311); S(164), S(311); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(311) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 985. | ![]() |
⇔ | + ![]() |
PDepNetwork #30 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 113.49
S298 (cal/mol*K) = 51.47 G298 (kcal/mol) = 98.15 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #30 ! Flux pairs: S(362), S(127); S(362), S(127); S(362)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.792e+01 7.946e-01 -1.100e-01 -7.577e-03 / CHEB/ 3.476e+01 7.936e-01 -5.392e-02 7.178e-05 / CHEB/ -6.721e-01 2.671e-01 2.541e-02 -2.261e-02 / CHEB/ -2.339e-01 4.385e-02 4.823e-02 -1.461e-02 / CHEB/ -1.158e-01 9.731e-03 2.929e-02 5.202e-03 / CHEB/ -7.953e-02 1.463e-02 8.591e-03 1.031e-02 / | |||||||||||||||||||
| 999. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.67
S298 (cal/mol*K) = -13.91 G298 (kcal/mol) = -68.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(311)=2-BTP(1)+S(362) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 1060. | ![]() |
⇔ | + ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 22.21 G298 (kcal/mol) = 15.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), BR(90); S(164), S(127); S(164)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.939e+00 -1.654e+00 -1.187e-01 3.877e-02 / CHEB/ 9.890e+00 4.950e-01 -1.209e-01 2.080e-02 / CHEB/ 3.036e-01 3.507e-01 -6.542e-02 2.759e-03 / CHEB/ -7.168e-02 2.164e-01 -2.722e-02 -4.565e-03 / CHEB/ -1.344e-01 1.063e-01 -1.820e-03 -6.831e-03 / CHEB/ -9.610e-02 3.514e-02 1.004e-02 -5.752e-03 / | |||||||||||||||||||
| 1254. | ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.19
S298 (cal/mol*K) = 43.55 G298 (kcal/mol) = 89.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), S(127); S(379), S(127); S(379)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.544e+01 -1.429e-02 -3.637e-01 -1.043e-02 / CHEB/ 3.169e+01 1.407e+00 4.902e-02 -5.402e-02 / CHEB/ -7.177e-01 3.195e-01 9.099e-02 -4.681e-03 / CHEB/ -2.895e-01 5.552e-03 5.627e-02 3.594e-03 / CHEB/ -1.053e-01 2.545e-02 2.897e-02 6.579e-03 / CHEB/ -6.278e-02 5.731e-02 1.641e-02 6.150e-03 / | |||||||||||||||||||
| 1756. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = -5.65 G298 (kcal/mol) = -61.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(479), CH2CO(28); ! Estimated from node Root_N-4R->F S(479)+S(127)=CH2CO(28)+2-BTP(1) 1.916180e+15 -0.546 0.196 | |||||||||||||||||||
| 2121. | ![]() |
⇔ | + ![]() |
PDepNetwork #93 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.43
S298 (cal/mol*K) = 50.25 G298 (kcal/mol) = 89.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), S(127); S(380), S(127); S(380)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.652e+01 5.912e-01 -2.314e-01 -5.873e-02 / CHEB/ 3.293e+01 7.285e-01 -8.179e-02 -2.681e-03 / CHEB/ -4.918e-01 2.154e-01 -6.405e-05 -2.862e-02 / CHEB/ -2.758e-01 4.861e-02 5.037e-02 -1.397e-02 / CHEB/ -1.441e-01 5.050e-02 4.903e-02 1.003e-02 / CHEB/ -6.263e-02 5.315e-02 2.580e-02 1.315e-02 / | |||||||||||||||||||
| 2376. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.65
S298 (cal/mol*K) = 0.14 G298 (kcal/mol) = -7.69 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O2(4), HO2(13); ! Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] ! family: Disproportionation O2(4)+S(127)=HO2(13)+CF3CCH(84) 2.000000e+13 0.000 23.900 | |||||||||||||||||||
| 1. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01 G298 (kcal/mol) = 14.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O2(4), OH(2); H(8), O(9); O2(4)+H(8)=O(9)+OH(2) 9.841000e+13 0.000 15.310 | |||||||||||||||||||
| 11. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95 G298 (kcal/mol) = -96.27 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: O(9), OH(2); H(8), OH(2); O(9)+H(8)+M=OH(2)+M 4.710e+18 -1.000 0.000 N2/1.32/ H2(10)/2.50/ H2O(5)/15.80/ CO(15)/2.52/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/ | |||||||||||||||||||
| 12. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29 G298 (kcal/mol) = 110.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H(8); H2O(5), OH(2); H2O(5)+M=H(8)+OH(2)+M 6.060e+27 -3.322 120.800 N2/2.46/ H2(10)/3.77/ O2(4)/1.50/ H2O(5)/0.00/ CO(15)/2.40/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/ | |||||||||||||||||||
| 13. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29 G298 (kcal/mol) = 110.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H2O(5); H2O(5), H(8); H2O(5), OH(2); H2O(5)+H2O(5)=H(8)+OH(2)+H2O(5) 7.528000e+25 -2.440 120.200 | |||||||||||||||||||
| 16. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74 G298 (kcal/mol) = -39.03 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), OH(2); H(8), OH(2); H(8)+HO2(13)=OH(2)+OH(2) 5.888000e+13 0.000 0.300 | |||||||||||||||||||
| 17. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40 G298 (kcal/mol) = -53.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), H2O(5); H(8), O(9); H(8)+HO2(13)=O(9)+H2O(5) 1.632000e+12 0.000 0.000 | |||||||||||||||||||
| 306. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76 G298 (kcal/mol) = -80.92 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(8), HBR(92); BR(90)+H(8)+M=HBR(92)+M 4.780e+21 -1.963 0.511 | |||||||||||||||||||
| 6286. | + ![]() |
⇔ | ![]() |
PDepNetwork #367 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31 G298 (kcal/mol) = -96.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #367 ! Flux pairs: H(8), CH4(3); CH3(19), CH4(3); H(8)+CH3(19)(+M)=CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 / CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 / CHEB/ -3.939e-01 1.403e-01 3.929e-02 1.229e-03 / CHEB/ -1.846e-01 3.723e-02 1.392e-02 2.685e-03 / CHEB/ -8.495e-02 9.286e-03 3.576e-03 1.052e-03 / CHEB/ -3.804e-02 2.021e-03 7.377e-04 2.221e-04 / | |||||||||||||||||||
| 513. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.00
S298 (cal/mol*K) = 3.30 G298 (kcal/mol) = -77.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(144)=HBR(92)+2-BTP(1) 5.208960e+15 -0.851 0.000 | |||||||||||||||||||
| 532. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = 3.17 G298 (kcal/mol) = -87.72 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br BrO2(145)+H(8)=O2(4)+HBR(92) 9.046310e+08 1.692 0.000 | |||||||||||||||||||
| 2412. | + ![]() |
⇔ | ![]() |
PDepNetwork #114 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69 G298 (kcal/mol) = -42.70 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #114 ! Flux pairs: O2(4), HO2(13); H(8), HO2(13); O2(4)+H(8)(+M)=HO2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.174e+01 1.609e+00 -1.119e-01 -1.418e-02 / CHEB/ -8.281e-01 2.602e-01 6.858e-02 3.714e-03 / CHEB/ -2.562e-01 2.083e-02 1.136e-02 2.608e-03 / CHEB/ -9.026e-02 7.845e-03 -6.898e-04 4.618e-04 / CHEB/ -2.943e-02 1.678e-03 -9.056e-04 -6.166e-05 / CHEB/ -1.173e-02 -1.831e-03 7.629e-04 1.333e-05 / | |||||||||||||||||||
| 2342. | ![]() |
⇔ | + ![]() |
PDepNetwork #108 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.82
S298 (cal/mol*K) = 28.63 G298 (kcal/mol) = 97.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #108 ! Flux pairs: CHF3(42), H(8); CHF3(42), CF3(45); CHF3(42)(+M)=H(8)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.957e+01 2.725e-01 -4.952e-02 3.283e-03 / CHEB/ 3.420e+01 4.642e-01 -7.095e-02 1.332e-04 / CHEB/ -1.353e-01 2.952e-01 -2.192e-02 -6.962e-03 / CHEB/ -1.465e-01 1.425e-01 8.444e-03 -6.301e-03 / CHEB/ -9.106e-02 5.074e-02 1.420e-02 -1.693e-03 / CHEB/ -4.740e-02 1.111e-02 8.623e-03 1.343e-03 / | |||||||||||||||||||
| 4559. | + ![]() |
⇔ | ![]() |
PDepNetwork #263 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.52
S298 (cal/mol*K) = -21.83 G298 (kcal/mol) = -35.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(127); CF3CCH(84), S(127); H(8)+CF3CCH(84)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.241e+01 5.450e-01 -6.731e-02 3.202e-03 / CHEB/ 2.157e-01 8.159e-01 -5.473e-02 -9.684e-03 / CHEB/ -5.154e-01 3.693e-01 2.617e-02 -1.070e-02 / CHEB/ -2.567e-01 8.606e-02 3.300e-02 8.156e-04 / CHEB/ -8.188e-02 -1.214e-02 1.038e-02 4.926e-03 / CHEB/ -5.785e-03 -2.154e-02 -3.011e-03 2.003e-03 / | |||||||||||||||||||
| 2386. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = 12.65 G298 (kcal/mol) = -12.49 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: 2-BTP(1), S(127); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] ! family: Br_Abstraction H(8)+2-BTP(1)=HBR(92)+S(127) 8.909820e+08 1.655 7.278 | |||||||||||||||||||
| 2425. | + ![]() |
⇔ | + ![]() |
PDepNetwork #113 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #113 ! Flux pairs: 2-BTP(1), S(164); H(8), H(8); H(8)+2-BTP(1)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.319e+00 -5.667e-01 -2.346e-01 -3.138e-02 / CHEB/ 1.466e+01 4.673e-01 1.550e-01 -1.115e-02 / CHEB/ -8.544e-01 9.409e-02 5.603e-02 1.727e-02 / CHEB/ -3.356e-01 -2.762e-02 -3.580e-04 1.001e-02 / CHEB/ -1.387e-01 -3.147e-02 -1.338e-02 -3.402e-04 / CHEB/ -5.364e-02 -1.088e-02 -7.705e-03 -3.358e-03 / | |||||||||||||||||||
| 103. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51 G298 (kcal/mol) = -97.82 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H2(23); C(6), H(8); C(6)+CH3(19)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 175. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46 G298 (kcal/mol) = -21.58 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CH2CO(28); OH(2), H(8); OH(2)+C2H2(23)=H(8)+CH2CO(28) 8.670000e-01 3.566 -2.370 | |||||||||||||||||||
| 5021. | + ![]() |
⇔ | ![]() |
PDepNetwork #279 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -23.03 G298 (kcal/mol) = -1.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #279 ! Flux pairs: BR(90), S(129); C2H2(23), S(129); BR(90)+C2H2(23)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+00 5.092e-01 -8.154e-02 5.451e-03 / CHEB/ 1.007e+01 7.322e-01 -6.442e-02 -1.012e-02 / CHEB/ -3.203e-01 3.124e-01 2.366e-02 -1.138e-02 / CHEB/ -1.820e-01 7.593e-02 3.048e-02 5.591e-04 / CHEB/ -8.103e-02 1.405e-03 1.089e-02 4.158e-03 / CHEB/ -2.991e-02 -9.100e-03 1.523e-04 1.729e-03 / | |||||||||||||||||||
| 2352. | ![]() |
⇔ | + ![]() |
PDepNetwork #109 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 22.25 G298 (kcal/mol) = -0.83 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #109 ! Flux pairs: S(389), BR(90); S(389), C2H2(23); S(389)(+M)=BR(90)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.131e+00 1.759e+00 -1.329e-01 -4.538e-02 / CHEB/ 1.485e+00 2.000e-01 1.056e-01 3.123e-02 / CHEB/ -1.136e-01 1.388e-02 1.148e-02 7.382e-03 / CHEB/ -4.907e-02 6.608e-03 2.699e-03 1.731e-04 / CHEB/ -5.021e-02 5.682e-03 2.672e-03 5.478e-04 / CHEB/ -4.238e-02 1.448e-03 1.069e-03 6.871e-04 / | |||||||||||||||||||
| 2404. | + ![]() |
⇔ | + ![]() |
PDepNetwork #111 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -4.57 G298 (kcal/mol) = -5.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #111 ! Flux pairs: S(127), S(830); O2(4), O(9); O2(4)+S(127)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.237e+01 -5.937e-01 -1.350e-01 1.103e-03 / CHEB/ 3.157e-01 5.766e-01 9.714e-02 -1.773e-02 / CHEB/ -3.016e-02 3.212e-02 2.229e-02 5.568e-03 / CHEB/ -2.820e-02 -7.332e-03 1.170e-02 4.993e-03 / CHEB/ -7.388e-03 -7.334e-04 7.170e-03 3.952e-03 / CHEB/ -4.189e-03 -8.106e-03 -3.369e-03 1.159e-03 / | |||||||||||||||||||
| 4445. | + ![]() |
⇔ | ![]() |
PDepNetwork #241 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.46
S298 (cal/mol*K) = -39.56 G298 (kcal/mol) = -20.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #241 ! Flux pairs: CF3(45), S(830); CH2CO(28), S(830); CF3(45)+CH2CO(28)(+M)=S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.685e+00 4.981e-01 -6.813e-02 -2.040e-03 / CHEB/ 9.517e-01 8.162e-01 -8.602e-02 -1.121e-02 / CHEB/ -3.582e-01 4.380e-01 7.229e-04 -1.615e-02 / CHEB/ -1.790e-01 1.246e-01 4.095e-02 -7.347e-03 / CHEB/ -3.983e-02 -1.650e-02 2.940e-02 3.613e-03 / CHEB/ 1.126e-02 -3.512e-02 5.548e-03 5.765e-03 / | |||||||||||||||||||
| 2485. | ![]() |
⇔ | + ![]() |
PDepNetwork #117 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 126.00
S298 (cal/mol*K) = 32.53 G298 (kcal/mol) = 116.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #117 ! Flux pairs: S(830), O(9); S(830), S(127); S(830)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.354e+01 1.999e+00 -1.004e-03 -5.541e-04 / CHEB/ 4.398e+01 -2.547e-03 -1.766e-03 -9.752e-04 / CHEB/ 2.627e-01 -1.685e-03 -1.169e-03 -6.453e-04 / CHEB/ -8.032e-02 -7.230e-04 -5.013e-04 -2.766e-04 / CHEB/ -7.699e-02 -3.114e-05 -2.159e-05 -1.190e-05 / CHEB/ -4.751e-02 2.591e-04 1.795e-04 9.892e-05 / | |||||||||||||||||||
| 1257. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = -4.96 G298 (kcal/mol) = -7.00 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); CBr(461), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R CBr(461)+S(127)=CH3(19)+2-BTP(1) 2.665100e+03 3.028 5.005 | |||||||||||||||||||
| 2503. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.79
S298 (cal/mol*K) = -4.39 G298 (kcal/mol) = -58.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(144)=CBr(461)+2-BTP(1) 1.916180e+15 -0.546 0.396 | |||||||||||||||||||
| 2504. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -4.52 G298 (kcal/mol) = -68.22 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: CH3(19), CBr(461); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C BrO2(145)+CH3(19)=O2(4)+CBr(461) 2.940360e+06 2.235 0.000 | |||||||||||||||||||
| 2919. | + ![]() |
⇔ | ![]() |
PDepNetwork #162 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -29.45 G298 (kcal/mol) = -61.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #162 ! Flux pairs: BR(90), CBr(461); CH3(19), CBr(461); BR(90)+CH3(19)(+M)=CBr(461)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 2.692e-01 -8.822e-02 1.604e-02 / CHEB/ 3.396e-01 3.901e-01 -9.556e-02 -7.135e-04 / CHEB/ -1.829e-01 2.336e-01 -3.508e-02 -1.129e-02 / CHEB/ -9.885e-02 1.156e-01 -2.635e-03 -9.948e-03 / CHEB/ -5.831e-02 4.847e-02 6.863e-03 -4.770e-03 / CHEB/ -3.261e-02 1.688e-02 6.308e-03 -1.050e-03 / | |||||||||||||||||||
| 359. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -7.88 G298 (kcal/mol) = -59.23 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(130)=O2(4)+2-BTP(1) 8.530620e+19 -2.536 0.000 | |||||||||||||||||||
| 367. | ![]() |
⇔ | + ![]() |
PDepNetwork #1 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.74
S298 (cal/mol*K) = 29.57 G298 (kcal/mol) = 101.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), H(8); 2-BTP(1), S(130); 2-BTP(1)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.024e+01 4.567e-01 -5.992e-02 3.442e-03 / CHEB/ 3.475e+01 6.925e-01 -8.855e-02 -2.588e-03 / CHEB/ -3.319e-01 3.355e-01 -3.979e-02 -6.679e-03 / CHEB/ -1.364e-01 1.241e-01 2.041e-04 -9.577e-03 / CHEB/ -7.300e-02 4.791e-02 1.505e-02 -9.202e-03 / CHEB/ -4.319e-02 1.677e-02 1.596e-02 -5.266e-03 / | |||||||||||||||||||
| 499. | ![]() |
⇔ | + ![]() |
PDepNetwork #5 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.26
S298 (cal/mol*K) = 24.46 G298 (kcal/mol) = 28.97 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #5 ! Flux pairs: S(132), H(8); S(132), S(130); S(132)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.493e+00 5.875e-01 -8.809e-02 1.036e-02 / CHEB/ 1.240e+01 8.042e-01 -5.411e-02 -2.352e-02 / CHEB/ 1.191e-01 3.578e-01 -1.246e-02 -1.630e-02 / CHEB/ 4.534e-02 8.519e-02 1.356e-02 -4.706e-03 / CHEB/ 3.339e-02 9.063e-03 2.510e-02 -3.687e-03 / CHEB/ -1.507e-02 2.836e-03 1.730e-02 -3.025e-03 / | |||||||||||||||||||
| 521. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74 G298 (kcal/mol) = -66.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.359246e+18 -1.804 0.641 DUPLICATE | |||||||||||||||||||
| 526. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74 G298 (kcal/mol) = -66.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000 DUPLICATE | |||||||||||||||||||
| 541. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.95
S298 (cal/mol*K) = 4.91 G298 (kcal/mol) = -79.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(130)=HBR(92)+CF3CCH(84) 8.953050e+16 -1.200 0.398 | |||||||||||||||||||
| 584. | + ![]() |
⇔ | + ![]() |
PDepNetwork #19 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 77.95
S298 (cal/mol*K) = -4.91 G298 (kcal/mol) = 79.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #19 ! Flux pairs: CF3CCH(84), S(130); HBR(92), H(8); HBR(92)+CF3CCH(84)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.175e+01 -1.441e+00 -4.632e-02 3.202e-03 / CHEB/ 2.655e+01 8.472e-01 -6.455e-02 -6.596e-03 / CHEB/ 5.183e-01 3.747e-01 -2.870e-02 -1.023e-02 / CHEB/ 2.162e-01 8.217e-02 1.049e-02 -7.100e-03 / CHEB/ 3.733e-02 1.123e-02 2.839e-02 -6.597e-03 / CHEB/ -3.200e-02 8.873e-03 2.035e-02 -4.583e-03 / | |||||||||||||||||||
| 854. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -7.81 G298 (kcal/mol) = -21.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(130)=BR(90)+2-BTP(1) 1.891990e+10 -0.120 1.451 | |||||||||||||||||||
| 1061. | ![]() |
⇔ | + ![]() |
PDepNetwork #35 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 54.60
S298 (cal/mol*K) = 17.37 G298 (kcal/mol) = 49.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #35 ! Flux pairs: S(164), H(8); S(164), S(130); S(164)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.283e+01 -1.350e+00 -1.401e-01 3.983e-02 / CHEB/ 1.771e+01 9.022e-01 -1.352e-01 9.311e-03 / CHEB/ 1.231e-02 4.442e-01 -6.056e-02 -9.576e-03 / CHEB/ -9.702e-03 1.549e-01 -1.124e-02 -1.025e-02 / CHEB/ -6.142e-02 5.823e-02 1.163e-02 -9.239e-03 / CHEB/ -7.479e-02 3.445e-02 1.012e-02 -6.231e-03 / | |||||||||||||||||||
| 1074. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.92
S298 (cal/mol*K) = -0.94 G298 (kcal/mol) = -4.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] ! family: H_Abstraction CHF3(42)+S(130)=CF3(45)+2-BTP(1) 1.345500e-06 5.298 3.999 | |||||||||||||||||||
| 1261. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = -0.26 G298 (kcal/mol) = -5.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+S(130)=CH3(19)+2-BTP(1) 1.152292e-01 4.453 4.003 | |||||||||||||||||||
| 1686. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -7.62 G298 (kcal/mol) = -5.67 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C OH(2)+S(130)=O(9)+2-BTP(1) 1.286260e+01 3.394 1.790 | |||||||||||||||||||
| 2167. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = 3.28 G298 (kcal/mol) = -9.00 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); OH(2), H2O(5); ! Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] ! family: H_Abstraction OH(2)+2-BTP(1)=H2O(5)+S(130) 5.000000e+13 0.000 5.980 | |||||||||||||||||||
| 2526. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = -12.16 G298 (kcal/mol) = -69.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(389), C2H2(23); ! Estimated from node Root_N-4R->F S(389)+S(127)=C2H2(23)+2-BTP(1) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 2541. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = 1.74 G298 (kcal/mol) = 8.31 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(130)=BrO2(145)+CF3CCH(84) 3.832360e+15 -0.546 20.885 | |||||||||||||||||||
| 2893. | + ![]() |
⇔ | ![]() |
PDepNetwork #140 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = -26.67 G298 (kcal/mol) = -1.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #140 ! Flux pairs: BR(90), S(130); CF3CCH(84), S(130); BR(90)+CF3CCH(84)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.053e+01 1.311e+00 -1.416e-01 -1.523e-02 / CHEB/ -4.280e-01 6.482e-01 7.901e-02 -9.161e-03 / CHEB/ -1.442e-01 4.468e-02 3.975e-02 9.391e-03 / CHEB/ -7.456e-02 -5.271e-03 1.105e-02 5.181e-03 / CHEB/ -5.572e-02 -2.270e-03 4.340e-03 2.804e-03 / CHEB/ -2.020e-02 -7.571e-03 -7.851e-04 1.218e-03 / | |||||||||||||||||||
| 2575. | + ![]() |
⇔ | + ![]() |
PDepNetwork #123 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #123 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.204e+01 -2.033e-02 -1.399e-02 -7.616e-03 / CHEB/ 2.038e+01 1.462e-02 9.993e-03 5.379e-03 / CHEB/ 2.585e-01 6.473e-04 4.789e-04 2.916e-04 / CHEB/ 4.817e-02 3.848e-04 2.669e-04 1.474e-04 / CHEB/ 2.900e-03 2.174e-04 1.511e-04 8.367e-05 / CHEB/ -7.012e-03 1.290e-04 8.965e-05 4.962e-05 / DUPLICATE | |||||||||||||||||||
| 2611. | + ![]() |
⇔ | + ![]() |
PDepNetwork #122 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #122 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -2.253e-02 -1.548e-02 -8.414e-03 / CHEB/ 2.113e+01 1.558e-02 1.063e-02 5.702e-03 / CHEB/ 1.696e-01 1.096e-03 7.917e-04 4.655e-04 / CHEB/ 1.320e-03 8.240e-04 5.700e-04 3.133e-04 / CHEB/ -2.610e-02 4.958e-04 3.440e-04 1.899e-04 / CHEB/ -2.502e-02 2.772e-04 1.925e-04 1.065e-04 / DUPLICATE | |||||||||||||||||||
| 350. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.65
S298 (cal/mol*K) = -15.52 G298 (kcal/mol) = -64.03 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 S(130)+S(140)=2-BTP(1)+2-BTP(1) 3.240000e+14 -0.750 0.000 | |||||||||||||||||||
| 356. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.89
S298 (cal/mol*K) = -15.26 G298 (kcal/mol) = -58.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(140)=CH4(3)+2-BTP(1) 3.377490e+13 -0.500 0.000 | |||||||||||||||||||
| 511. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.31
S298 (cal/mol*K) = -7.71 G298 (kcal/mol) = -43.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+S(140)=HBR(92)+2-BTP(1) 3.703770e+11 0.638 5.286 | |||||||||||||||||||
| 1563. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 6.0 O2(4)+S(140)=HO2(13)+2-BTP(1) 4.338000e+13 0.000 20.411 | |||||||||||||||||||
| 2740. | + ![]() |
⇔ | + ![]() |
PDepNetwork #126 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #126 ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); O2(4)+S(140)(+M)=HO2(13)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.567e+00 -7.504e-02 -4.458e-02 -1.837e-02 / CHEB/ 3.663e+00 1.150e-01 6.730e-02 2.676e-02 / CHEB/ 4.096e-01 -4.795e-02 -2.620e-02 -8.693e-03 / CHEB/ 1.541e-01 4.673e-03 9.560e-04 -1.249e-03 / CHEB/ 5.735e-02 4.203e-03 2.998e-03 1.645e-03 / CHEB/ 2.110e-02 -5.783e-04 -1.771e-04 1.083e-04 / | |||||||||||||||||||
| 2143. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -12.24 G298 (kcal/mol) = -73.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(140)=H2O(5)+2-BTP(1) 3.533580e+12 0.389 1.915 | |||||||||||||||||||
| 2165. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.72
S298 (cal/mol*K) = -7.90 G298 (kcal/mol) = -58.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 O(9)+S(140)=OH(2)+2-BTP(1) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 2336. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.73
S298 (cal/mol*K) = -14.58 G298 (kcal/mol) = -59.38 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(140)=CHF3(42)+2-BTP(1) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 2424. | + ![]() |
⇔ | ![]() |
PDepNetwork #113 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.09
S298 (cal/mol*K) = -14.05 G298 (kcal/mol) = -37.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #113 ! Flux pairs: H(8), S(140); 2-BTP(1), S(140); H(8)+2-BTP(1)(+M)=S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.243e+01 2.359e-01 -5.153e-02 1.147e-03 / CHEB/ 9.245e-01 4.257e-01 -8.803e-02 -2.629e-05 / CHEB/ -2.117e-02 3.101e-01 -5.230e-02 -4.670e-03 / CHEB/ -9.174e-02 1.762e-01 -1.585e-02 -7.274e-03 / CHEB/ -5.599e-02 7.012e-02 6.198e-03 -5.847e-03 / CHEB/ -1.809e-02 1.033e-02 1.176e-02 -2.077e-03 / | |||||||||||||||||||
| 2630. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20 G298 (kcal/mol) = -52.51 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), S(140); S(164), 2-BTP(1); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(164)+S(140)=2-BTP(1)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 2647. | ![]() |
⇔ | + ![]() |
PDepNetwork #125 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.23
S298 (cal/mol*K) = 26.25 G298 (kcal/mol) = 90.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #125 ! Flux pairs: S(140), H(8); S(140), S(164); S(140)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.468e+01 1.375e+00 -2.553e-01 -3.200e-02 / CHEB/ 2.716e+01 4.311e-01 1.303e-01 -2.063e-02 / CHEB/ -1.124e+00 1.019e-01 5.244e-02 1.067e-02 / CHEB/ -3.686e-01 -1.770e-02 3.998e-03 9.626e-03 / CHEB/ -1.008e-01 -2.983e-02 -1.039e-02 1.749e-03 / CHEB/ -2.126e-02 -1.346e-02 -7.654e-03 -2.055e-03 / | |||||||||||||||||||
| 2668. | + ![]() |
⇔ | + ![]() |
PDepNetwork #129 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #129 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.785e+00 -9.873e-03 -6.814e-03 -3.730e-03 / CHEB/ 3.337e+00 9.583e-03 6.590e-03 3.586e-03 / CHEB/ -1.314e-01 -1.290e-03 -8.728e-04 -4.617e-04 / CHEB/ -2.218e-02 -2.789e-04 -1.957e-04 -1.101e-04 / CHEB/ -9.292e-03 -3.779e-05 -2.647e-05 -1.484e-05 / CHEB/ -1.025e-02 4.549e-05 3.145e-05 1.726e-05 / DUPLICATE | |||||||||||||||||||
| 2688. | + ![]() |
⇔ | + ![]() |
PDepNetwork #128 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #128 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.248e+01 -2.278e-03 -1.583e-03 -8.774e-04 / CHEB/ 2.711e+01 1.557e-03 1.081e-03 5.983e-04 / CHEB/ -8.207e-02 -2.095e-04 -1.451e-04 -7.993e-05 / CHEB/ -2.599e-02 2.316e-05 1.598e-05 8.752e-06 / CHEB/ -1.192e-02 1.171e-05 8.151e-06 4.530e-06 / CHEB/ -4.857e-03 1.801e-06 1.256e-06 6.997e-07 / DUPLICATE | |||||||||||||||||||
| 2712. | + ![]() |
⇔ | + ![]() |
PDepNetwork #127 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #127 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.694e+00 -2.245e-02 -1.543e-02 -8.391e-03 / CHEB/ 5.403e+00 1.465e-02 9.994e-03 5.361e-03 / CHEB/ 3.214e-01 5.688e-04 4.253e-04 2.628e-04 / CHEB/ 8.914e-02 4.452e-04 3.076e-04 1.687e-04 / CHEB/ 2.239e-02 2.591e-04 1.797e-04 9.922e-05 / CHEB/ 2.463e-03 1.510e-04 1.048e-04 5.790e-05 / DUPLICATE | |||||||||||||||||||
| 2791. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.29
S298 (cal/mol*K) = -0.13 G298 (kcal/mol) = -61.25 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O(9), OH(2); ! Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation O(9)+S(127)=OH(2)+CF3CCH(84) 5.000000e+13 0.000 2.390 | |||||||||||||||||||
| 2797. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.25
S298 (cal/mol*K) = -4.47 G298 (kcal/mol) = -75.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); OH(2), H2O(5); ! Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] ! family: Disproportionation OH(2)+S(127)=H2O(5)+CF3CCH(84) 5.000000e+13 0.000 4.780 | |||||||||||||||||||
| 2798. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.36
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -30.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); HBR(92), BR(90); ! Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] ! family: H_Abstraction HBR(92)+OH(2)=BR(90)+H2O(5) 4.000000e+12 0.000 -0.310 | |||||||||||||||||||
| 2801. | + ![]() |
⇔ | + ![]() |
Br_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 7.69 G298 (kcal/mol) = -19.50 |
|||||||||||||||||||
| ! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); CBr(461), CH3(19); ! Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in ! Br_Abstraction/training ! This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] ! family: Br_Abstraction H(8)+CBr(461)=HBR(92)+CH3(19) 2.051190e+08 1.832 5.463 | |||||||||||||||||||
| 2813. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.39
S298 (cal/mol*K) = 7.00 G298 (kcal/mol) = -74.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(479)=HBR(92)+CH2CO(28) 8.953050e+16 -1.200 0.752 | |||||||||||||||||||
| 2864. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -6.80 G298 (kcal/mol) = -62.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF3(45), CHF3(42); ! Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+S(127)=CHF3(42)+CF3CCH(84) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 2875. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = -2.78 G298 (kcal/mol) = -59.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(130)=CBr(461)+CF3CCH(84) 1.916180e+15 -0.546 0.340 | |||||||||||||||||||
| 2. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65 G298 (kcal/mol) = 0.91 |
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| ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 6.687000e+14 0.000 19.180 DUPLICATE | |||||||||||||||||||
| 3. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69 G298 (kcal/mol) = -13.76 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); H2(10), H(8); OH(2)+H2(10)=H(8)+H2O(5) 2.256000e+08 1.510 3.437 | |||||||||||||||||||
| 5. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60 G298 (kcal/mol) = 97.17 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); H2(10), H(8); H2(10)+M=H(8)+H(8)+M 4.580e+19 -1.400 104.390 N2/1.01/ H2(10)/2.55/ H2O(5)/12.02/ CO(15)/1.95/ CH4(3)/2.00/ CH2O(20)/2.50/ C2H6(31)/3.00/ | |||||||||||||||||||
| 15. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92 G298 (kcal/mol) = -54.47 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); H(8), H2(10); H(8)+HO2(13)=O2(4)+H2(10) 2.945000e+06 2.087 -1.455 | |||||||||||||||||||
| 38. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35 G298 (kcal/mol) = -21.87 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), C(6); H(8), H2(10); H(8)+CH(7)=H2(10)+C(6) 1.089000e+14 0.000 0.000 | |||||||||||||||||||
| 42. | + ![]() |
⇔ | ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61 G298 (kcal/mol) = -98.81 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: H2(10), CH3(19); CH(7), CH3(19); H2(10)+CH(7)(+M)=CH3(19)(+M) 5.130e+13 0.150 0.000 CH4(3)/2.00/ H2O(5)/6.00/ CO(15)/1.50/ CH2O(20)/2.50/ C2H6(31)/3.00/ LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 / | |||||||||||||||||||
| 131. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71 G298 (kcal/mol) = -0.93 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); H(8), H2(10); H(8)+CH4(3)=H2(10)+CH3(19) 4.781000e+05 2.500 9.588 | |||||||||||||||||||
| 2388. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 5.96 G298 (kcal/mol) = 4.76 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); H(8), H2(10); ! Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] ! family: H_Abstraction H(8)+2-BTP(1)=H2(10)+S(130) 8.000000e+14 0.000 14.340 | |||||||||||||||||||
| 3287. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.12
S298 (cal/mol*K) = -9.55 G298 (kcal/mol) = -59.27 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=H2(10)+2-BTP(1) 6.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 2188. | + ![]() |
⇔ | ![]() |
PDepNetwork #33 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.67
S298 (cal/mol*K) = -36.49 G298 (kcal/mol) = -29.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #33 ! Flux pairs: O2(4), CF3O2(404); CF3(45), CF3O2(404); O2(4)+CF3(45)(+M)=CF3O2(404)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.159e+01 8.259e-01 -1.395e-01 8.262e-03 / CHEB/ -1.098e+00 7.747e-01 1.103e-02 -2.617e-02 / CHEB/ -5.156e-01 2.290e-01 5.413e-02 -2.702e-03 / CHEB/ -1.960e-01 3.539e-02 2.177e-02 5.517e-03 / CHEB/ -4.959e-02 -1.232e-02 2.369e-03 2.698e-03 / CHEB/ 2.946e-03 -1.346e-02 -2.701e-03 1.269e-04 / | |||||||||||||||||||
| 3290. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 0.49 G298 (kcal/mol) = -81.75 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(389), C2H2(23); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(389)=HBR(92)+C2H2(23) 8.953050e+16 -1.200 0.000 | |||||||||||||||||||
| 3292. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.69
S298 (cal/mol*K) = -1.78 G298 (kcal/mol) = -62.16 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); H(8), H2(10); ! Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] ! family: Disproportionation H(8)+S(127)=H2(10)+CF3CCH(84) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 3294. | ![]() |
⇔ | + ![]() |
PDepNetwork #164 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 81.04
S298 (cal/mol*K) = 19.25 G298 (kcal/mol) = 75.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #164 ! Flux pairs: CH(7), H(8); CH(7), C(6); CH(7)(+M)=H(8)+C(6)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.273e+01 1.668e+00 -1.133e-01 -7.800e-03 / CHEB/ 2.535e+01 1.274e-01 5.913e-02 6.856e-04 / CHEB/ -9.144e-02 2.429e-02 3.129e-03 -3.966e-03 / CHEB/ -2.900e-02 -7.105e-03 -9.546e-04 1.798e-03 / CHEB/ -2.429e-02 7.078e-03 7.604e-04 -6.591e-04 / CHEB/ -1.534e-02 7.610e-03 6.082e-04 -1.012e-03 / | |||||||||||||||||||
| 3367. | + ![]() |
⇔ | + ![]() |
PDepNetwork #39 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #39 ! Flux pairs: 2-BTP(1), S(164); CF3(45), CF3(45); CF3(45)+2-BTP(1)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.179e+01 -3.923e-01 -1.740e-01 -3.104e-02 / CHEB/ 2.044e+01 4.752e-01 1.900e-01 1.595e-02 / CHEB/ 4.338e-01 -4.178e-02 9.779e-03 2.391e-02 / CHEB/ 1.006e-01 -5.620e-02 -2.934e-02 -5.661e-03 / CHEB/ 4.742e-02 -6.526e-04 -6.239e-03 -6.963e-03 / CHEB/ 2.490e-02 1.350e-02 6.597e-03 7.990e-04 / | |||||||||||||||||||
| 3393. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -16.37 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); CF3(45), CHF3(42); ! Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br_Ext-3C-R_N-5R!H->Cl_N-5BrF->Br_N-6R!H->C] ! family: H_Abstraction HBR(92)+CF3(45)=BR(90)+CHF3(42) 2.630000e+11 0.000 2.560 | |||||||||||||||||||
| 3504. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -0.69 G298 (kcal/mol) = -54.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(479), CH2CO(28); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(479)=CBr(461)+CH2CO(28) 1.916180e+15 -0.546 0.736 | |||||||||||||||||||
| 3524. | + ![]() |
⇔ | + ![]() |
PDepNetwork #182 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 117.41
S298 (cal/mol*K) = 3.39 G298 (kcal/mol) = 116.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #182 ! Flux pairs: CH2CO(28), S(129); BR(90), O(9); BR(90)+CH2CO(28)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.480e+01 -1.508e-04 -1.050e-04 -5.827e-05 / CHEB/ 3.809e+01 2.703e-05 1.882e-05 1.045e-05 / CHEB/ 7.984e-02 -4.176e-05 -2.906e-05 -1.613e-05 / CHEB/ 2.988e-03 -2.786e-05 -1.939e-05 -1.076e-05 / CHEB/ -1.032e-02 -9.263e-06 -6.446e-06 -3.578e-06 / CHEB/ -9.248e-03 -6.072e-07 -4.219e-07 -2.335e-07 / | |||||||||||||||||||
| 410. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.17
S298 (cal/mol*K) = -4.70 G298 (kcal/mol) = 37.57 |
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| ! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(162); O2(4), BR(90); O2(4)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.428e+00 -5.056e-04 -3.518e-04 -1.953e-04 / CHEB/ 1.272e+01 1.094e-04 7.615e-05 4.226e-05 / CHEB/ -7.722e-02 3.029e-05 2.108e-05 1.170e-05 / CHEB/ -7.760e-02 6.885e-05 4.791e-05 2.658e-05 / CHEB/ -5.685e-02 4.645e-05 3.232e-05 1.794e-05 / CHEB/ -3.142e-02 2.109e-05 1.468e-05 8.146e-06 / | |||||||||||||||||||
| 569. | + ![]() |
⇔ | + ![]() |
PDepNetwork #11 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.63
S298 (cal/mol*K) = -4.70 G298 (kcal/mol) = 15.03 |
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| ! PDep reaction: PDepNetwork #11 ! Flux pairs: 2-BTP(1), S(162); O2(157), BR(90); O2(157)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.186e+00 -5.044e-04 -3.510e-04 -1.948e-04 / CHEB/ 5.923e+00 1.173e-04 8.159e-05 4.527e-05 / CHEB/ 9.543e-02 4.307e-05 2.998e-05 1.664e-05 / CHEB/ -2.359e-02 7.909e-05 5.503e-05 3.054e-05 / CHEB/ -3.701e-02 4.994e-05 3.475e-05 1.929e-05 / CHEB/ -2.114e-02 1.911e-05 1.330e-05 7.381e-06 / | |||||||||||||||||||
| 1583. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -16.90 G298 (kcal/mol) = -14.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(162); O2(4), BR(90); O2(4)+S(164)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.110e+01 -6.222e-04 -4.330e-04 -2.403e-04 / CHEB/ 1.227e-01 2.471e-04 1.719e-04 9.537e-05 / CHEB/ -1.534e-01 1.134e-04 7.890e-05 4.379e-05 / CHEB/ -9.890e-02 7.989e-05 5.559e-05 3.085e-05 / CHEB/ -4.602e-02 2.130e-05 1.482e-05 8.230e-06 / CHEB/ -1.263e-02 -5.430e-06 -3.775e-06 -2.092e-06 / | |||||||||||||||||||
| 1621. | + ![]() |
⇔ | + ![]() |
PDepNetwork #62 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = -4.77 G298 (kcal/mol) = -0.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #62 ! Flux pairs: 2-BTP(1), S(162); HO2(13), HBR(92); HO2(13)+2-BTP(1)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.012e+01 -8.112e-05 -5.646e-05 -3.135e-05 / CHEB/ 1.353e+01 2.185e-05 1.521e-05 8.446e-06 / CHEB/ 8.199e-01 -9.420e-06 -6.557e-06 -3.640e-06 / CHEB/ 2.780e-01 -2.038e-05 -1.418e-05 -7.873e-06 / CHEB/ 9.896e-02 -3.890e-06 -2.708e-06 -1.503e-06 / CHEB/ 3.715e-02 4.769e-06 3.319e-06 1.842e-06 / | |||||||||||||||||||
| 2401. | + ![]() |
⇔ | ![]() |
PDepNetwork #111 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -39.11 G298 (kcal/mol) = -30.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #111 ! Flux pairs: O2(4), S(162); S(127), S(162); O2(4)+S(127)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.176e+01 9.866e-01 -1.400e-01 1.885e-02 / CHEB/ -1.121e+00 5.652e-01 3.653e-02 -2.977e-02 / CHEB/ -5.247e-01 2.106e-01 1.148e-02 -5.114e-03 / CHEB/ -3.099e-01 9.976e-02 2.293e-02 -2.579e-04 / CHEB/ -1.765e-01 4.249e-02 2.064e-02 1.579e-03 / CHEB/ -6.762e-02 8.348e-04 4.695e-03 2.251e-03 / | |||||||||||||||||||
| 2753. | + ![]() |
⇔ | + ![]() |
PDepNetwork #126 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -12.41 G298 (kcal/mol) = -5.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #126 ! Flux pairs: S(140), S(162); O2(4), HBR(92); O2(4)+S(140)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.294e+00 -2.744e-03 -1.905e-03 -1.053e-03 / CHEB/ 9.335e+00 3.757e-03 2.606e-03 1.438e-03 / CHEB/ 2.866e-01 -1.382e-03 -9.567e-04 -5.266e-04 / CHEB/ 1.019e-01 4.725e-05 3.122e-05 1.581e-05 / CHEB/ 3.719e-02 1.035e-04 7.220e-05 4.025e-05 / CHEB/ 1.456e-02 3.563e-05 2.485e-05 1.385e-05 / | |||||||||||||||||||
| 3787. | ![]() |
⇔ | + ![]() |
PDepNetwork #221 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 35.65
S298 (cal/mol*K) = 34.54 G298 (kcal/mol) = 25.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #221 ! Flux pairs: S(162), O(9); S(162), S(830); S(162)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.007e-01 7.646e-01 -4.869e-02 9.690e-04 / CHEB/ 1.011e+01 8.158e-01 -4.150e-02 -8.047e-03 / CHEB/ -6.736e-01 2.748e-01 1.243e-02 -5.946e-03 / CHEB/ -3.661e-01 9.249e-02 2.803e-02 -7.676e-04 / CHEB/ -1.892e-01 2.890e-02 2.094e-02 1.600e-03 / CHEB/ -6.672e-02 -1.045e-02 4.958e-03 2.655e-03 / | |||||||||||||||||||
| 2406. | + ![]() |
⇔ | ![]() |
PDepNetwork #111 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.48
S298 (cal/mol*K) = -39.15 G298 (kcal/mol) = -23.81 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #111 ! Flux pairs: O2(4), S(832); S(127), S(832); O2(4)+S(127)(+M)=S(832)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.133e+01 5.999e-01 -3.645e-01 -4.498e-02 / CHEB/ -1.189e+00 8.160e-01 1.367e-01 -2.275e-02 / CHEB/ -7.257e-01 3.137e-01 6.630e-02 2.910e-03 / CHEB/ -2.477e-01 9.775e-02 3.575e-02 7.407e-03 / CHEB/ -4.747e-02 7.205e-03 1.471e-02 6.413e-03 / CHEB/ -2.050e-02 -1.026e-02 1.907e-03 2.545e-03 / | |||||||||||||||||||
| 3834. | ![]() |
⇔ | ![]() |
PDepNetwork #223 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = 0.03 G298 (kcal/mol) = -7.04 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #223 ! Flux pairs: S(832), S(162); S(832)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.721e+00 1.382e+00 -2.569e-01 -2.023e-02 / CHEB/ 1.918e-01 8.455e-01 9.149e-02 -5.268e-02 / CHEB/ -5.625e-01 3.362e-01 6.609e-02 3.842e-03 / CHEB/ -3.146e-01 1.466e-01 1.998e-02 1.116e-02 / CHEB/ -1.730e-01 6.168e-02 2.553e-03 6.036e-03 / CHEB/ -1.059e-01 3.734e-02 1.747e-03 -7.152e-04 / | |||||||||||||||||||
| 3865. | ![]() |
⇔ | + ![]() |
PDepNetwork #223 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.62
S298 (cal/mol*K) = 34.58 G298 (kcal/mol) = 18.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #223 ! Flux pairs: S(832), O(9); S(832), S(830); S(832)(+M)=O(9)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.805e+00 3.734e-01 -2.792e-01 -5.957e-02 / CHEB/ 7.772e+00 1.086e+00 6.318e-02 -2.814e-03 / CHEB/ -8.946e-01 3.670e-01 6.962e-02 2.180e-03 / CHEB/ -3.016e-01 7.972e-02 4.105e-02 7.342e-03 / CHEB/ -5.486e-02 -1.112e-02 1.493e-02 6.561e-03 / CHEB/ -1.528e-02 -2.279e-02 1.961e-03 2.879e-03 / | |||||||||||||||||||
| 4080. | + ![]() |
⇔ | + ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(164); O(9), O(9); O(9)+2-BTP(1)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.864e+00 -2.587e-02 -1.760e-02 -9.412e-03 / CHEB/ 1.936e+01 2.435e-02 1.647e-02 8.708e-03 / CHEB/ 2.136e-01 1.227e-03 8.898e-04 5.260e-04 / CHEB/ -1.458e-02 -1.110e-03 -7.236e-04 -3.570e-04 / CHEB/ 8.979e-03 -1.184e-04 -8.760e-05 -5.323e-05 / CHEB/ 1.733e-02 -1.066e-03 -7.242e-04 -3.858e-04 / | |||||||||||||||||||
| 33684. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1760 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = 6.12 G298 (kcal/mol) = -34.78 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(4); O(9)+S(161)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.724e+00 -1.860e-02 -1.279e-02 -6.961e-03 / CHEB/ 6.947e+00 1.694e-02 1.160e-02 6.261e-03 / CHEB/ 1.131e-01 9.800e-04 7.174e-04 4.304e-04 / CHEB/ -7.097e-03 1.417e-04 1.006e-04 5.763e-05 / CHEB/ -9.138e-03 -1.806e-04 -1.243e-04 -6.764e-05 / CHEB/ 2.948e-03 -2.091e-04 -1.449e-04 -7.986e-05 / | |||||||||||||||||||
| 33682. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1760 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.42
S298 (cal/mol*K) = 6.12 G298 (kcal/mol) = -12.24 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(157); O(9)+S(161)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.104e+00 -1.875e-02 -1.289e-02 -7.015e-03 / CHEB/ 6.571e+00 1.690e-02 1.157e-02 6.246e-03 / CHEB/ -5.448e-03 1.027e-03 7.496e-04 4.478e-04 / CHEB/ -3.404e-02 1.962e-04 1.383e-04 7.841e-05 / CHEB/ -1.706e-02 -1.436e-04 -9.855e-05 -5.341e-05 / CHEB/ -1.320e-03 -1.950e-04 -1.350e-04 -7.435e-05 / | |||||||||||||||||||
| 1125. | + ![]() |
⇔ | + ![]() |
PDepNetwork #37 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32 G298 (kcal/mol) = -17.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.363e+00 -1.706e-02 -1.174e-02 -6.397e-03 / CHEB/ 2.153e+00 1.622e-02 1.112e-02 6.015e-03 / CHEB/ 2.975e-01 5.778e-04 4.368e-04 2.740e-04 / CHEB/ 1.618e-02 -1.908e-04 -1.301e-04 -6.980e-05 / CHEB/ -3.639e-04 -3.131e-04 -2.167e-04 -1.192e-04 / CHEB/ 6.915e-03 -1.842e-04 -1.281e-04 -7.104e-05 / DUPLICATE | |||||||||||||||||||
| 1582. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32 G298 (kcal/mol) = -17.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.364e+00 -1.706e-02 -1.174e-02 -6.395e-03 / CHEB/ 2.157e+00 1.622e-02 1.112e-02 6.018e-03 / CHEB/ 2.997e-01 5.852e-04 4.419e-04 2.768e-04 / CHEB/ 1.816e-02 -1.883e-04 -1.284e-04 -6.881e-05 / CHEB/ 9.852e-04 -3.114e-04 -2.155e-04 -1.185e-04 / CHEB/ 7.828e-03 -1.837e-04 -1.278e-04 -7.087e-05 / DUPLICATE | |||||||||||||||||||
| 4082. | + ![]() |
⇔ | ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -34.08 G298 (kcal/mol) = -76.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(161); 2-BTP(1), S(161); O(9)+2-BTP(1)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.138e+01 8.734e-01 -1.753e-01 2.559e-02 / CHEB/ -2.978e-01 8.587e-01 2.486e-02 -5.064e-02 / CHEB/ -4.996e-01 2.823e-01 8.745e-02 -1.236e-02 / CHEB/ -2.218e-01 2.049e-02 4.452e-02 1.273e-02 / CHEB/ -3.943e-02 -5.940e-02 6.174e-03 1.202e-02 / CHEB/ 2.789e-02 -4.365e-02 -1.221e-02 3.768e-03 / | |||||||||||||||||||
| 471. | + ![]() |
⇔ | + ![]() |
PDepNetwork #4 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 4.18 G298 (kcal/mol) = 89.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #4 ! Flux pairs: 2-BTP(1), S(200); O2(4), O(9); O2(4)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.336e+01 -8.523e-03 -5.898e-03 -3.243e-03 / CHEB/ 2.961e+01 8.429e-03 5.820e-03 3.189e-03 / CHEB/ 1.982e-01 -2.594e-04 -1.688e-04 -8.303e-05 / CHEB/ 8.231e-02 -2.632e-04 -1.827e-04 -1.010e-04 / CHEB/ 4.071e-02 -1.049e-04 -7.314e-05 -4.074e-05 / CHEB/ 2.129e-02 -2.658e-05 -1.861e-05 -1.043e-05 / | |||||||||||||||||||
| 595. | + ![]() |
⇔ | + ![]() |
PDepNetwork #10 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 4.18 G298 (kcal/mol) = 66.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), S(200); O2(157), O(9); O2(157)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.408e+01 -8.563e-03 -5.925e-03 -3.258e-03 / CHEB/ 2.220e+01 8.438e-03 5.827e-03 3.193e-03 / CHEB/ 1.179e-01 -2.406e-04 -1.558e-04 -7.584e-05 / CHEB/ 5.565e-02 -2.562e-04 -1.779e-04 -9.834e-05 / CHEB/ 3.103e-02 -1.050e-04 -7.322e-05 -4.077e-05 / CHEB/ 1.732e-02 -2.813e-05 -1.968e-05 -1.102e-05 / | |||||||||||||||||||
| 1122. | + ![]() |
⇔ | + ![]() |
PDepNetwork #37 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 34.48
S298 (cal/mol*K) = -8.02 G298 (kcal/mol) = 36.87 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #37 ! Flux pairs: S(164), S(200); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+00 -8.304e-03 -5.747e-03 -3.160e-03 / CHEB/ 1.184e+01 8.315e-03 5.743e-03 3.147e-03 / CHEB/ 2.699e-01 -3.697e-04 -2.454e-04 -1.253e-04 / CHEB/ 9.474e-02 -2.832e-04 -1.968e-04 -1.090e-04 / CHEB/ 3.284e-02 -9.134e-05 -6.380e-05 -3.563e-05 / CHEB/ 1.285e-02 -1.481e-05 -1.043e-05 -5.897e-06 / | |||||||||||||||||||
| 4079. | + ![]() |
⇔ | ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -23.77 G298 (kcal/mol) = -21.43 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(200); 2-BTP(1), S(200); O(9)+2-BTP(1)(+M)=S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.491e+00 1.048e+00 -1.373e-01 3.974e-02 / CHEB/ 1.489e+00 8.232e-01 1.041e-02 -7.631e-02 / CHEB/ 4.717e-02 2.470e-01 1.249e-01 1.138e-02 / CHEB/ -1.245e-01 -4.106e-02 2.699e-02 1.980e-02 / CHEB/ -5.751e-02 -7.743e-02 -1.506e-02 7.452e-03 / CHEB/ -1.592e-02 -3.323e-02 -1.702e-02 -1.197e-03 / | |||||||||||||||||||
| 4248. | ![]() |
⇔ | ![]() |
PDepNetwork #229 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = -10.30 G298 (kcal/mol) = -54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), S(161); S(200)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.480e+00 2.346e+00 -3.955e-02 -7.566e-04 / CHEB/ -1.075e+00 6.126e-01 -6.114e-02 -3.351e-03 / CHEB/ -6.417e-01 4.184e-01 -2.201e-02 -6.151e-03 / CHEB/ -3.633e-01 2.077e-01 1.001e-02 -5.633e-03 / CHEB/ -1.780e-01 5.799e-02 1.944e-02 -1.776e-03 / CHEB/ -5.630e-02 -1.157e-02 1.185e-02 1.943e-03 / | |||||||||||||||||||
| 4170. | + ![]() |
⇔ | + ![]() |
PDepNetwork #227 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #227 ! Flux pairs: S(161), S(200); O2(4), O2(4); O2(4)+S(161)(+M)=O2(4)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.716e+01 -5.822e-02 -3.811e-02 -1.901e-02 / CHEB/ 2.430e+01 6.626e-02 4.276e-02 2.074e-02 / CHEB/ 5.660e-02 -4.761e-03 -2.494e-03 -6.596e-04 / CHEB/ 1.480e-02 -7.502e-03 -4.842e-03 -2.348e-03 / CHEB/ 7.130e-03 2.503e-03 1.401e-03 4.778e-04 / CHEB/ 1.037e-03 -9.275e-04 -5.195e-04 -1.791e-04 / | |||||||||||||||||||
| 4232. | ![]() |
⇔ | + ![]() |
PDepNetwork #225 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 142.32
S298 (cal/mol*K) = 46.28 G298 (kcal/mol) = 128.53 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), O(9); S(161), S(164); S(161)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.309e+01 1.968e+00 -2.194e-02 -1.172e-02 / CHEB/ 4.504e+01 2.631e-02 1.776e-02 9.350e-03 / CHEB/ -4.225e-01 4.931e-03 3.411e-03 1.874e-03 / CHEB/ -1.969e-01 -8.272e-04 -5.216e-04 -2.405e-04 / CHEB/ -1.024e-02 -1.038e-03 -7.104e-04 -3.831e-04 / CHEB/ 5.901e-02 -1.569e-03 -1.060e-03 -5.591e-04 / | |||||||||||||||||||
| 4245. | ![]() |
⇔ | + ![]() |
PDepNetwork #229 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.65
S298 (cal/mol*K) = 35.97 G298 (kcal/mol) = 73.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), O(9); S(200), S(164); S(200)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.298e+01 1.982e+00 -1.255e-02 -6.789e-03 / CHEB/ 2.714e+01 2.061e-02 1.406e-02 7.548e-03 / CHEB/ -1.486e-01 -1.958e-03 -1.277e-03 -6.301e-04 / CHEB/ -9.484e-02 -1.599e-03 -1.101e-03 -6.007e-04 / CHEB/ -5.569e-02 4.716e-04 3.068e-04 1.508e-04 / CHEB/ -1.550e-02 -5.640e-04 -3.796e-04 -1.990e-04 / | |||||||||||||||||||
| 263. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00 G298 (kcal/mol) = 44.09 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CO(15)/1.50/ H2(10)/2.00/ | |||||||||||||||||||
| 4292. | + ![]() |
⇔ | + ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = 1.89 G298 (kcal/mol) = -47.88 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(830); O(9), BR(90); O(9)+2-BTP(1)(+M)=BR(90)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.020e+01 -7.577e-01 -5.106e-02 6.372e-02 / CHEB/ -2.766e-01 6.711e-01 -6.254e-02 -9.368e-02 / CHEB/ -6.730e-01 1.660e-01 9.466e-02 -3.960e-03 / CHEB/ -2.278e-01 -7.634e-03 4.789e-02 2.942e-02 / CHEB/ -9.163e-02 -6.599e-02 -1.303e-02 1.248e-02 / CHEB/ -4.738e-02 -3.368e-02 -2.109e-02 -4.633e-03 / | |||||||||||||||||||
| 4293. | + ![]() |
⇔ | + ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.87
S298 (cal/mol*K) = 12.69 G298 (kcal/mol) = -33.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(479); O(9), CF3(45); O(9)+2-BTP(1)(+M)=CF3(45)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -7.718e-01 -5.100e-02 6.446e-02 / CHEB/ 2.463e+00 6.767e-01 -6.418e-02 -9.367e-02 / CHEB/ -3.936e-03 1.720e-01 9.263e-02 -5.681e-03 / CHEB/ -1.462e-02 -4.037e-03 5.001e-02 2.899e-02 / CHEB/ -1.657e-02 -6.578e-02 -1.107e-02 1.331e-02 / CHEB/ -1.885e-02 -3.505e-02 -2.105e-02 -3.957e-03 / | |||||||||||||||||||
| 4334. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.94
S298 (cal/mol*K) = 2.34 G298 (kcal/mol) = -13.64 |
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| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] ! family: H_Abstraction OH(2)+CHF3(42)=H2O(5)+CF3(45) 1.830140e+01 3.764 2.005 | |||||||||||||||||||
| 4337. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -0.19 G298 (kcal/mol) = -15.35 |
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| ! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); O(9), OH(2); ! Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] ! family: H_Abstraction O(9)+HBR(92)=BR(90)+OH(2) 5.126500e+08 1.573 0.632 | |||||||||||||||||||
| 4346. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -56.71
S298 (cal/mol*K) = -4.43 G298 (kcal/mol) = -55.40 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(127)=CF3CCH(84)+S(140) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 4363. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -16.25 |
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| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); HBR(92), BR(90); ! Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] ! family: H_Abstraction H(8)+HBR(92)=BR(90)+H2(10) 3.871770e+08 1.651 1.306 | |||||||||||||||||||
| 4446. | + ![]() |
⇔ | + ![]() |
PDepNetwork #241 | |||||||||||||||
|
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| H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -7.03 G298 (kcal/mol) = 95.64 |
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| ! PDep reaction: PDepNetwork #241 ! Flux pairs: CH2CO(28), S(127); CF3(45), O(9); CF3(45)+CH2CO(28)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 -1.309e-03 -9.079e-04 -5.014e-04 / CHEB/ 3.529e+01 -2.310e-03 -1.602e-03 -8.849e-04 / CHEB/ 6.467e-01 -1.545e-03 -1.072e-03 -5.917e-04 / CHEB/ -4.850e-02 -6.850e-04 -4.751e-04 -2.623e-04 / CHEB/ -1.124e-01 -5.860e-05 -4.068e-05 -2.249e-05 / CHEB/ -6.687e-02 2.148e-04 1.488e-04 8.198e-05 / | |||||||||||||||||||
| 4459. | + ![]() |
⇔ | + ![]() |
PDepNetwork #244 | |||||||||||||||
|
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| H298 (kcal/mol) = 9.48
S298 (cal/mol*K) = -8.16 G298 (kcal/mol) = 11.91 |
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| ! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(127); CF2(43), BR(90); CF2(43)+S(125)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.364e+00 -3.568e-01 -1.022e-01 -1.401e-02 / CHEB/ 1.261e+01 -9.553e-02 -3.765e-03 7.580e-03 / CHEB/ -9.451e-01 2.349e-01 1.713e-02 -1.546e-02 / CHEB/ -2.732e-01 8.900e-02 -7.554e-03 -2.334e-03 / CHEB/ -1.316e-01 1.484e-02 1.771e-02 9.440e-04 / CHEB/ -9.217e-02 8.267e-03 1.026e-02 -5.115e-03 / | |||||||||||||||||||
| 4460. | + ![]() |
⇔ | + ![]() |
PDepNetwork #244 | |||||||||||||||
|
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| H298 (kcal/mol) = 33.35
S298 (cal/mol*K) = 2.25 G298 (kcal/mol) = 32.68 |
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| ! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(129); CF2(43), CF3(45); CF2(43)+S(125)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.027e+00 -2.311e-01 -7.586e-02 -1.356e-02 / CHEB/ 1.309e+01 -1.836e-02 6.888e-03 4.579e-03 / CHEB/ -5.444e-01 1.562e-01 1.496e-02 -1.105e-02 / CHEB/ -1.467e-01 2.888e-02 -4.135e-03 6.457e-04 / CHEB/ -1.113e-01 -3.276e-03 1.324e-02 1.989e-03 / CHEB/ -9.582e-02 5.638e-03 5.099e-03 -2.540e-03 / | |||||||||||||||||||
| 4461. | + ![]() |
⇔ | + ![]() |
PDepNetwork #244 | |||||||||||||||
|
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| H298 (kcal/mol) = 41.54
S298 (cal/mol*K) = -13.01 G298 (kcal/mol) = 45.42 |
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| ! PDep reaction: PDepNetwork #244 ! Flux pairs: S(125), S(130); CF2(43), H(8); CF2(43)+S(125)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.394e+00 -1.415e-01 -5.403e-02 -1.202e-02 / CHEB/ 1.446e+01 8.361e-03 8.125e-03 2.453e-03 / CHEB/ -1.740e-01 8.248e-02 9.143e-03 -6.939e-03 / CHEB/ -8.050e-02 1.345e-04 -2.247e-03 1.732e-03 / CHEB/ -1.108e-01 -1.007e-03 8.683e-03 1.413e-03 / CHEB/ -9.982e-02 7.788e-03 2.137e-03 -1.244e-03 / | |||||||||||||||||||
| 3366. | + ![]() |
⇔ | ![]() |
PDepNetwork #39 | |||||||||||||||
|
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| H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = -32.83 G298 (kcal/mol) = -29.33 |
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| ! PDep reaction: PDepNetwork #39 ! Flux pairs: CF3(45), S(410); 2-BTP(1), S(410); CF3(45)+2-BTP(1)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.713e+00 4.246e-01 -5.930e-02 8.568e-04 / CHEB/ 2.148e+00 7.266e-01 -8.323e-02 -4.211e-03 / CHEB/ -2.265e-01 4.503e-01 -1.380e-02 -1.195e-02 / CHEB/ -2.238e-01 1.898e-01 3.153e-02 -1.017e-02 / CHEB/ -1.256e-01 4.295e-02 3.433e-02 -1.806e-03 / CHEB/ -6.329e-02 -6.898e-04 1.585e-02 3.763e-03 / | |||||||||||||||||||
| 4517. | ![]() |
⇔ | + ![]() |
PDepNetwork #261 | |||||||||||||||
|
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| H298 (kcal/mol) = 95.26
S298 (cal/mol*K) = 45.03 G298 (kcal/mol) = 81.84 |
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| ! PDep reaction: PDepNetwork #261 ! Flux pairs: S(410), CF3(45); S(410), S(164); S(410)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.684e+01 1.572e+00 -1.869e-01 -3.161e-02 / CHEB/ 3.072e+01 4.866e-01 1.866e-01 9.376e-03 / CHEB/ -9.028e-02 -2.046e-02 2.086e-02 2.591e-02 / CHEB/ 7.259e-03 -5.401e-02 -2.480e-02 -1.467e-03 / CHEB/ -7.122e-03 -4.360e-03 -7.640e-03 -6.366e-03 / CHEB/ -4.879e-02 1.343e-02 5.739e-03 -1.332e-04 / | |||||||||||||||||||
| 4675. | + ![]() |
⇔ | ![]() |
PDepNetwork #267 | |||||||||||||||
|
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| H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -41.81 G298 (kcal/mol) = -20.12 |
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| ! PDep reaction: PDepNetwork #267 ! Flux pairs: O2(4), S(1423); S(410), S(1423); O2(4)+S(410)(+M)=S(1423)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.193e+01 6.873e-01 -7.061e-02 -3.229e-03 / CHEB/ -1.277e+00 1.014e+00 -5.671e-02 -1.455e-02 / CHEB/ -6.780e-01 3.682e-01 5.125e-02 -1.047e-02 / CHEB/ -2.217e-01 -2.912e-03 5.644e-02 6.428e-03 / CHEB/ -6.133e-02 -5.909e-02 1.528e-02 1.084e-02 / CHEB/ -3.830e-02 -1.931e-02 -2.910e-03 4.549e-03 / | |||||||||||||||||||
| 3381. | + ![]() |
⇔ | ![]() |
PDepNetwork #39 | |||||||||||||||
|
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| H298 (kcal/mol) = -36.96
S298 (cal/mol*K) = -33.83 G298 (kcal/mol) = -26.88 |
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| ! PDep reaction: PDepNetwork #39 ! Flux pairs: CF3(45), S(1108); 2-BTP(1), S(1108); CF3(45)+2-BTP(1)(+M)=S(1108)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.376e+00 5.480e-01 -8.096e-02 -6.537e-03 / CHEB/ 4.659e+00 9.158e-01 -7.547e-02 -7.460e-03 / CHEB/ 3.423e-02 4.598e-01 2.474e-02 -1.457e-02 / CHEB/ -4.162e-01 1.016e-01 6.598e-02 -3.569e-03 / CHEB/ -1.416e-01 -4.052e-02 3.849e-02 7.673e-03 / CHEB/ 4.032e-02 -3.725e-02 3.665e-03 8.068e-03 / | |||||||||||||||||||
| 4894. | ![]() |
⇔ | ![]() |
PDepNetwork #270 | |||||||||||||||
|
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| H298 (kcal/mol) = -2.15
S298 (cal/mol*K) = 1.00 G298 (kcal/mol) = -2.45 |
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| ! PDep reaction: PDepNetwork #270 ! Flux pairs: S(1108), S(410); S(1108)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.138e+00 2.220e+00 -6.965e-02 -1.721e-02 / CHEB/ 9.405e+00 5.046e-01 -5.067e-02 3.895e-03 / CHEB/ -5.424e-01 3.813e-01 -2.289e-02 -4.897e-04 / CHEB/ -4.453e-01 2.386e-01 5.495e-03 -2.274e-03 / CHEB/ -2.049e-01 1.094e-01 1.169e-02 -4.986e-03 / CHEB/ -7.284e-02 3.689e-02 1.018e-02 -2.606e-03 / | |||||||||||||||||||
| 4829. | + ![]() |
⇔ | + ![]() |
PDepNetwork #39 | |||||||||||||||
|
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| H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -10.04 G298 (kcal/mol) = -24.86 |
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| ! PDep reaction: PDepNetwork #39 ! Flux pairs: 2-BTP(1), S(1465); CF3(45), BR(90); CF3(45)+2-BTP(1)(+M)=BR(90)+S(1465)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.260e+00 -1.422e+00 -8.139e-02 -6.277e-03 / CHEB/ 4.703e+00 9.500e-01 -7.192e-02 -8.235e-03 / CHEB/ 1.166e-01 4.509e-01 3.319e-02 -1.487e-02 / CHEB/ -2.408e-01 7.488e-02 6.995e-02 -1.788e-03 / CHEB/ -8.035e-02 -5.800e-02 3.559e-02 9.871e-03 / CHEB/ 2.246e-02 -4.090e-02 -6.578e-04 8.664e-03 / | |||||||||||||||||||
| 5212. | + ![]() |
⇔ | ![]() |
PDepNetwork #291 | |||||||||||||||
|
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| H298 (kcal/mol) = -11.26
S298 (cal/mol*K) = -22.79 G298 (kcal/mol) = -4.47 |
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| ! PDep reaction: PDepNetwork #291 ! Flux pairs: BR(90), S(410); S(1465), S(410); BR(90)+S(1465)(+M)=S(410)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.667e+00 2.713e-01 -7.106e-02 -1.595e-02 / CHEB/ 7.189e+00 5.834e-01 -5.595e-02 3.114e-03 / CHEB/ -2.549e-01 4.223e-01 -2.270e-02 -2.554e-03 / CHEB/ -2.587e-01 2.461e-01 1.116e-02 -3.672e-03 / CHEB/ -1.736e-01 9.991e-02 1.808e-02 -4.785e-03 / CHEB/ -9.669e-02 2.547e-02 1.312e-02 -1.416e-03 / | |||||||||||||||||||
| 4873. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -1.14 G298 (kcal/mol) = 8.82 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(1108)=BrO2(145)+S(1465) 3.832360e+15 -0.546 20.685 | |||||||||||||||||||
| 5211. | + ![]() |
⇔ | ![]() |
PDepNetwork #291 | |||||||||||||||
|
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| H298 (kcal/mol) = -9.11
S298 (cal/mol*K) = -23.79 G298 (kcal/mol) = -2.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #291 ! Flux pairs: BR(90), S(1108); S(1465), S(1108); BR(90)+S(1465)(+M)=S(1108)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 1.316e+00 -1.527e-01 -1.523e-02 / CHEB/ -8.529e-01 7.156e-01 9.548e-02 -1.380e-02 / CHEB/ -2.578e-01 1.302e-02 5.926e-02 1.835e-02 / CHEB/ -9.492e-02 -2.633e-02 7.112e-03 8.846e-03 / CHEB/ -1.204e-02 -2.411e-02 -7.959e-03 1.628e-03 / CHEB/ 2.194e-02 -1.474e-02 -9.435e-03 -1.918e-03 / | |||||||||||||||||||
| 4898. | ![]() |
⇔ | + ![]() |
PDepNetwork #270 | |||||||||||||||
|
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| H298 (kcal/mol) = 93.11
S298 (cal/mol*K) = 46.04 G298 (kcal/mol) = 79.39 |
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| ! PDep reaction: PDepNetwork #270 ! Flux pairs: S(1108), CF3(45); S(1108), S(164); S(1108)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.884e+01 1.586e+00 -1.837e-01 -3.339e-02 / CHEB/ 3.105e+01 4.789e-01 1.872e-01 1.207e-02 / CHEB/ -9.105e-02 -3.086e-02 1.583e-02 2.545e-02 / CHEB/ -2.088e-01 -5.341e-02 -2.591e-02 -2.882e-03 / CHEB/ -3.678e-02 -1.883e-03 -6.604e-03 -6.559e-03 / CHEB/ 3.009e-02 1.297e-02 5.832e-03 1.325e-04 / | |||||||||||||||||||
| 4964. | ![]() |
⇔ | ![]() |
PDepNetwork #274 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66 G298 (kcal/mol) = -49.81 |
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| ! PDep reaction: PDepNetwork #274 ! Flux pairs: C2H2O(625), CH2CO(28); C2H2O(625)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.099e+00 1.884e+00 -7.289e-02 -3.345e-02 / CHEB/ 1.200e+00 1.167e-01 6.737e-02 2.568e-02 / CHEB/ -1.504e-01 -6.263e-03 -2.310e-03 4.853e-04 / CHEB/ -1.136e-01 7.638e-03 3.613e-03 6.298e-04 / CHEB/ -1.127e-01 1.177e-02 6.464e-03 2.093e-03 / CHEB/ -7.712e-02 2.780e-03 1.964e-03 1.065e-03 / | |||||||||||||||||||
| 19728. | + ![]() |
⇔ | ![]() |
PDepNetwork #1218 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42 G298 (kcal/mol) = -117.85 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1218 ! Flux pairs: O(9), CH2CO(28); C2H2(23), CH2CO(28); O(9)+C2H2(23)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.945e+00 1.973e+00 -1.867e-02 -1.005e-02 / CHEB/ -4.968e-02 2.534e-02 1.721e-02 9.162e-03 / CHEB/ -1.119e-01 2.184e-03 1.579e-03 9.292e-04 / CHEB/ -7.271e-02 -6.958e-04 -4.628e-04 -2.373e-04 / CHEB/ -5.407e-02 -9.855e-04 -6.731e-04 -3.620e-04 / CHEB/ 3.397e-04 -9.825e-06 -1.357e-05 -1.364e-05 / | |||||||||||||||||||
| 4947. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -10.62 G298 (kcal/mol) = -66.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(1108)=2-BTP(1)+S(1465) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 19727. | + ![]() |
⇔ | ![]() |
PDepNetwork #1218 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75 G298 (kcal/mol) = -68.04 |
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| ! PDep reaction: PDepNetwork #1218 ! Flux pairs: O(9), C2H2O(625); C2H2(23), C2H2O(625); O(9)+C2H2(23)(+M)=C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.361e+00 2.000e+00 -7.196e-05 -3.792e-05 / CHEB/ 5.718e-01 8.760e-05 5.816e-05 2.975e-05 / CHEB/ 2.487e-01 2.032e-06 1.832e-06 1.393e-06 / CHEB/ 3.733e-02 -2.143e-06 -1.288e-06 -5.298e-07 / CHEB/ -5.040e-02 7.298e-06 4.969e-06 2.659e-06 / CHEB/ -3.464e-02 -3.204e-06 -2.158e-06 -1.132e-06 / | |||||||||||||||||||
| 5001. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = -7.20 G298 (kcal/mol) = -62.26 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(389), C2H2(23); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(389)=CBr(461)+C2H2(23) 1.916180e+15 -0.546 0.166 | |||||||||||||||||||
| 5012. | + ![]() |
⇔ | + ![]() |
PDepNetwork #278 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.20 G298 (kcal/mol) = 20.23 |
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| ! PDep reaction: PDepNetwork #278 ! Flux pairs: C2H2(23), C2H2O(625); O2(157), O(9); O2(157)+C2H2(23)(+M)=O(9)+C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.828e+00 -6.476e-03 -4.491e-03 -2.478e-03 / CHEB/ 7.258e+00 3.947e-03 2.733e-03 1.505e-03 / CHEB/ -2.240e-02 1.116e-03 7.749e-04 4.286e-04 / CHEB/ -5.383e-02 3.674e-04 2.553e-04 1.414e-04 / CHEB/ -3.189e-02 4.094e-05 2.870e-05 1.612e-05 / CHEB/ -1.295e-02 -3.185e-05 -2.200e-05 -1.206e-05 / | |||||||||||||||||||
| 5013. | + ![]() |
⇔ | + ![]() |
PDepNetwork #278 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #278 ! Flux pairs: C2H2(23), C2H2(23); O2(157), O2(4); O2(157)+C2H2(23)(+M)=O2(4)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.508e+00 -1.506e-02 -1.038e-02 -5.671e-03 / CHEB/ 4.000e+00 1.165e-02 7.993e-03 4.331e-03 / CHEB/ -2.457e-01 1.127e-04 1.009e-04 7.637e-05 / CHEB/ -1.146e-01 2.175e-04 1.507e-04 8.306e-05 / CHEB/ -5.962e-02 1.424e-04 9.891e-05 5.470e-05 / CHEB/ -2.980e-02 7.012e-05 4.861e-05 2.681e-05 / | |||||||||||||||||||
| 5044. | + ![]() |
⇔ | + ![]() |
PDepNetwork #46 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #46 ! Flux pairs: 2-BTP(1), S(164); CH3(19), CH3(19); CH3(19)+2-BTP(1)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.711e+00 -6.630e-01 -2.417e-01 -1.924e-02 / CHEB/ 1.842e+01 5.840e-01 1.453e-01 -3.833e-02 / CHEB/ -3.101e-02 4.538e-02 5.548e-02 2.187e-02 / CHEB/ -8.034e-02 -5.264e-02 -8.667e-03 1.243e-02 / CHEB/ -3.554e-02 -2.101e-02 -1.256e-02 -1.310e-03 / CHEB/ -5.928e-03 1.009e-02 8.588e-04 -2.840e-03 / | |||||||||||||||||||
| 5125. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.30
S298 (cal/mol*K) = 2.03 G298 (kcal/mol) = -78.90 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(1108)=HBR(92)+S(1465) 5.676380e+20 -2.290 1.983 | |||||||||||||||||||
| 5127. | ![]() |
⇔ | + ![]() |
PDepNetwork #225 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 38.86
S298 (cal/mol*K) = 35.96 G298 (kcal/mol) = 28.15 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), BR(90); S(161), S(830); S(161)(+M)=BR(90)+S(830)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 3.816e-01 -6.104e-02 9.844e-05 / CHEB/ 1.830e+01 6.696e-01 -8.388e-02 -1.006e-03 / CHEB/ -1.222e+00 4.259e-01 -2.434e-02 -9.668e-03 / CHEB/ -5.430e-01 1.840e-01 1.890e-02 -9.892e-03 / CHEB/ -2.184e-01 3.161e-02 2.815e-02 -2.948e-03 / CHEB/ -6.695e-02 -2.827e-02 1.550e-02 2.788e-03 / | |||||||||||||||||||
| 5128. | ![]() |
⇔ | + ![]() |
PDepNetwork #225 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.31
S298 (cal/mol*K) = 46.76 G298 (kcal/mol) = 42.37 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), CF3(45); S(161), S(479); S(161)(+M)=CF3(45)+S(479)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.172e+01 3.500e-01 -5.630e-02 -5.736e-04 / CHEB/ 2.049e+01 6.249e-01 -7.933e-02 -3.189e-04 / CHEB/ -4.701e-01 4.133e-01 -2.930e-02 -7.822e-03 / CHEB/ -3.180e-01 1.936e-01 1.151e-02 -8.940e-03 / CHEB/ -1.475e-01 4.534e-02 2.454e-02 -3.540e-03 / CHEB/ -4.470e-02 -2.017e-02 1.596e-02 1.846e-03 / | |||||||||||||||||||
| 5173. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = -5.02 G298 (kcal/mol) = -0.12 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H2(10), H(8); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] ! family: H_Abstraction H2(10)+CF3(45)=H(8)+CHF3(42) 2.581450e-02 4.225 5.049 | |||||||||||||||||||
| 5195. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -5.66 G298 (kcal/mol) = -59.40 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(1108), S(1465); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(1108)=CBr(461)+S(1465) 1.916180e+15 -0.546 0.321 | |||||||||||||||||||
| 5214. | + ![]() |
⇔ | + ![]() |
PDepNetwork #291 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 84.00
S298 (cal/mol*K) = 22.24 G298 (kcal/mol) = 77.37 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #291 ! Flux pairs: S(1465), S(164); BR(90), CF3(45); BR(90)+S(1465)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.208e+01 -4.083e-01 -1.815e-01 -3.322e-02 / CHEB/ 2.841e+01 4.773e-01 1.878e-01 1.317e-02 / CHEB/ 1.304e-01 -3.432e-02 1.403e-02 2.512e-02 / CHEB/ -5.841e-03 -5.382e-02 -2.668e-02 -3.582e-03 / CHEB/ 7.200e-03 -1.285e-03 -6.383e-03 -6.661e-03 / CHEB/ 7.756e-03 1.300e-02 5.978e-03 2.867e-04 / | |||||||||||||||||||
| 5287. | + ![]() |
⇔ | + ![]() |
PDepNetwork #294 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #294 ! Flux pairs: S(1465), S(1465); O2(157), O2(4); O2(157)+S(1465)(+M)=O2(4)+S(1465)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.724e+00 -2.447e-02 -1.679e-02 -9.102e-03 / CHEB/ 4.635e+00 1.792e-02 1.220e-02 6.524e-03 / CHEB/ 2.348e-01 1.104e-03 8.072e-04 4.836e-04 / CHEB/ 5.176e-02 6.034e-04 4.184e-04 2.310e-04 / CHEB/ 6.092e-03 2.697e-04 1.879e-04 1.045e-04 / CHEB/ -4.023e-03 1.142e-04 7.970e-05 4.446e-05 / | |||||||||||||||||||
| 5043. | + ![]() |
⇔ | ![]() |
PDepNetwork #46 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.50
S298 (cal/mol*K) = -28.83 G298 (kcal/mol) = -21.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #46 ! Flux pairs: CH3(19), S(463); 2-BTP(1), S(463); CH3(19)+2-BTP(1)(+M)=S(463)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.897e+00 3.376e-01 -6.918e-02 -1.147e-03 / CHEB/ 1.967e+00 5.900e-01 -1.104e-01 -6.177e-03 / CHEB/ -1.197e-01 3.886e-01 -4.880e-02 -1.257e-02 / CHEB/ -1.220e-01 1.829e-01 3.416e-03 -1.327e-02 / CHEB/ -5.743e-02 5.210e-02 2.288e-02 -7.457e-03 / CHEB/ -1.955e-02 3.213e-03 1.685e-02 -7.934e-04 / | |||||||||||||||||||
| 5369. | ![]() |
⇔ | + ![]() |
PDepNetwork #307 | |||||||||||||||
|
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| H298 (kcal/mol) = 86.64
S298 (cal/mol*K) = 41.03 G298 (kcal/mol) = 74.41 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #307 ! Flux pairs: S(463), CH3(19); S(463), S(164); S(463)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.905e+01 1.349e+00 -2.517e-01 -2.649e-02 / CHEB/ 2.674e+01 5.135e-01 1.342e-01 -3.479e-02 / CHEB/ -3.063e-01 4.827e-02 4.637e-02 1.702e-02 / CHEB/ -7.952e-02 -4.691e-02 -7.068e-03 1.090e-02 / CHEB/ -2.423e-02 -1.797e-02 -9.801e-03 -5.377e-04 / CHEB/ -3.515e-02 1.221e-02 1.870e-03 -2.431e-03 / | |||||||||||||||||||
| 5411. | + ![]() |
⇔ | ![]() |
PDepNetwork #308 | |||||||||||||||
|
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| H298 (kcal/mol) = -27.58
S298 (cal/mol*K) = -45.65 G298 (kcal/mol) = -13.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #308 ! Flux pairs: O2(4), S(1576); S(463), S(1576); O2(4)+S(463)(+M)=S(1576)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.104e+01 1.022e+00 -9.046e-02 2.339e-03 / CHEB/ -1.852e+00 1.035e+00 3.861e-02 -1.650e-02 / CHEB/ -7.498e-01 8.848e-02 6.924e-02 9.034e-03 / CHEB/ -1.544e-01 -1.036e-01 1.262e-03 8.728e-03 / CHEB/ -2.994e-02 -3.892e-02 -1.263e-02 -1.227e-03 / CHEB/ -1.486e-02 -5.335e-03 -4.435e-03 -1.776e-03 / | |||||||||||||||||||
| 5467. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -6.68 G298 (kcal/mol) = -1.02 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); OH(2), O(9); ! Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] ! family: H_Abstraction OH(2)+CF3(45)=O(9)+CHF3(42) 2.278490e-03 4.511 3.727 | |||||||||||||||||||
| 2501. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -17.96 G298 (kcal/mol) = -52.73 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(140)=CBr(461)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 2505. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -10.32 G298 (kcal/mol) = -47.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); HO2(13), O2(4); ! Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH2Br(453)=O2(4)+CBr(461) 2.000000e+12 0.000 0.000 | |||||||||||||||||||
| 11214. | + ![]() |
⇔ | ![]() |
PDepNetwork #695 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.17
S298 (cal/mol*K) = -32.01 G298 (kcal/mol) = -90.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #695 ! Flux pairs: H(8), CBr(461); CH2Br(453), CBr(461); H(8)+CH2Br(453)(+M)=CBr(461)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.252e+01 1.454e+00 -2.410e-01 -3.955e-02 / CHEB/ -8.905e-01 3.513e-01 1.273e-01 -2.196e-03 / CHEB/ -4.458e-01 9.250e-02 4.728e-02 1.127e-02 / CHEB/ -2.039e-01 1.402e-02 1.126e-02 5.955e-03 / CHEB/ -8.988e-02 -1.009e-03 1.145e-03 1.717e-03 / CHEB/ -3.899e-02 -1.697e-03 -4.279e-04 3.165e-04 / | |||||||||||||||||||
| 2874. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.65
S298 (cal/mol*K) = -10.19 G298 (kcal/mol) = -55.62 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(127)=CBr(461)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 11215. | + ![]() |
⇔ | + ![]() |
PDepNetwork #695 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.97
S298 (cal/mol*K) = -2.56 G298 (kcal/mol) = -29.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #695 ! Flux pairs: CH2Br(453), CH3(19); H(8), BR(90); H(8)+CH2Br(453)(+M)=BR(90)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.322e+01 -5.113e-01 -2.259e-01 -3.733e-02 / CHEB/ -3.022e-01 3.763e-01 1.428e-01 3.935e-03 / CHEB/ -2.082e-01 8.978e-02 4.861e-02 1.400e-02 / CHEB/ -1.053e-01 7.130e-03 8.512e-03 6.028e-03 / CHEB/ -4.620e-02 -4.929e-03 -9.172e-04 1.184e-03 / CHEB/ -1.880e-02 -3.247e-03 -1.364e-03 -3.613e-05 / | |||||||||||||||||||
| 3418. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.77
S298 (cal/mol*K) = -10.25 G298 (kcal/mol) = -9.71 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); HBR(92), BR(90); ! Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] ! family: H_Abstraction HBR(92)+CH2Br(453)=BR(90)+CBr(461) 3.500000e+12 0.000 1.750 | |||||||||||||||||||
| 3445. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.81
S298 (cal/mol*K) = 2.70 G298 (kcal/mol) = -5.61 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CH3(19), CH4(3); ! Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] ! family: H_Abstraction CH3(19)+CBr(461)=CH2Br(453)+CH4(3) 5.042920e-03 4.715 7.592 | |||||||||||||||||||
| 4377. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 3.38 G298 (kcal/mol) = -6.66 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] ! family: H_Abstraction CF3(45)+CBr(461)=CHF3(42)+CH2Br(453) 1.595990e-05 5.456 5.215 | |||||||||||||||||||
| 5139. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = 5.72 G298 (kcal/mol) = -20.30 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); OH(2), H2O(5); ! Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] ! family: H_Abstraction OH(2)+CBr(461)=H2O(5)+CH2Br(453) 6.930130e+02 3.222 0.052 | |||||||||||||||||||
| 5179. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 10.06 G298 (kcal/mol) = -5.63 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); O(9), OH(2); ! Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] ! family: H_Abstraction O(9)+CBr(461)=OH(2)+CH2Br(453) 1.700000e+05 2.330 4.210 | |||||||||||||||||||
| 5482. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 2.44 G298 (kcal/mol) = -11.30 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CBr(461), CH2Br(453); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(461)+S(130)=CH2Br(453)+2-BTP(1) 1.358811e-03 4.623 3.615 | |||||||||||||||||||
| 5491. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.39
S298 (cal/mol*K) = -1.26 G298 (kcal/mol) = -81.02 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(311)=HBR(92)+S(362) 8.953050e+16 -1.200 0.239 | |||||||||||||||||||
| 5610. | + ![]() |
⇔ | + ![]() |
PDepNetwork #69 | |||||||||||||||
|
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| H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = 7.62 G298 (kcal/mol) = 5.67 |
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| ! PDep reaction: PDepNetwork #69 ! Flux pairs: 2-BTP(1), S(130); O(9), OH(2); O(9)+2-BTP(1)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.665e+00 -1.738e+00 -3.296e-01 3.369e-02 / CHEB/ 6.247e+00 1.598e+00 1.696e-01 -7.599e-02 / CHEB/ 3.974e-01 2.783e-01 1.465e-01 7.857e-03 / CHEB/ -2.028e-01 -5.958e-02 2.774e-02 1.889e-02 / CHEB/ -2.032e-01 -8.696e-02 -1.334e-02 1.079e-02 / CHEB/ -1.128e-01 -4.989e-02 -1.858e-02 4.904e-04 / | |||||||||||||||||||
| 5637. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 8.41 G298 (kcal/mol) = -6.54 |
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| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CBr(461), CH2Br(453); ! Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_1CHINO->H_N-4BrCClNOS->S_4BrCClNO->Br] ! family: H_Abstraction H(8)+CBr(461)=H2(10)+CH2Br(453) 5.045470e+02 3.399 7.112 | |||||||||||||||||||
| 5386. | + ![]() |
⇔ | ![]() |
PDepNetwork #163 | |||||||||||||||
|
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| H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95 G298 (kcal/mol) = -78.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #163 ! Flux pairs: CH3(19), C2H6(31); CH3(19), C2H6(31); CH3(19)+CH3(19)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.294e+01 3.470e-01 -6.996e-02 6.121e-03 / CHEB/ -7.816e-01 5.598e-01 -8.561e-02 -3.007e-03 / CHEB/ -4.882e-01 3.273e-01 -1.385e-02 -1.307e-02 / CHEB/ -2.601e-01 1.487e-01 1.798e-02 -8.413e-03 / CHEB/ -1.335e-01 5.319e-02 1.853e-02 -1.023e-03 / CHEB/ -6.558e-02 1.361e-02 1.005e-02 2.203e-03 / | |||||||||||||||||||
| 353. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.15
S298 (cal/mol*K) = -6.85 G298 (kcal/mol) = -73.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(143)+S(127)=2-BTP(1)+2-BTP(1) 3.832360e+15 -0.546 0.000 | |||||||||||||||||||
| 512. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.88
S298 (cal/mol*K) = 5.80 G298 (kcal/mol) = -85.60 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s ! Multiplied by reaction path degeneracy 2.0 H(8)+S(143)=HBR(92)+2-BTP(1) 1.790610e+17 -1.200 0.000 | |||||||||||||||||||
| 5778. | ![]() |
⇔ | + ![]() |
PDepNetwork #347 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 3.53
S298 (cal/mol*K) = 27.56 G298 (kcal/mol) = -4.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), BR(90); S(143), 2-BTP(1); S(143)(+M)=BR(90)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.077e+00 1.789e+00 -8.463e-02 -1.837e-02 / CHEB/ 7.452e-01 2.425e-01 8.221e-02 7.722e-03 / CHEB/ -2.660e-01 -3.906e-02 -1.345e-03 7.326e-03 / CHEB/ -1.163e-01 8.614e-04 -2.141e-03 -3.162e-05 / CHEB/ -8.077e-03 -7.351e-03 -2.801e-03 -8.865e-04 / CHEB/ 2.869e-02 -6.044e-03 -1.904e-03 -9.393e-04 / | |||||||||||||||||||
| 5788. | ![]() |
⇔ | ![]() |
PDepNetwork #347 | |||||||||||||||
|
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| H298 (kcal/mol) = -6.88
S298 (cal/mol*K) = 2.50 G298 (kcal/mol) = -7.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), S(144); S(143)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.727e+00 3.959e+00 -2.809e-02 -1.516e-02 / CHEB/ 9.484e+00 -6.565e-03 -4.389e-03 -2.275e-03 / CHEB/ -1.377e-02 2.853e-03 1.910e-03 9.922e-04 / CHEB/ -2.530e-01 1.415e-02 9.480e-03 4.931e-03 / CHEB/ -9.787e-02 7.564e-03 5.024e-03 2.573e-03 / CHEB/ 2.373e-02 -5.614e-04 -3.918e-04 -2.184e-04 / | |||||||||||||||||||
| 2245. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -9.71 G298 (kcal/mol) = -60.13 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(164)+S(143)=2-BTP(1)+S(144) 3.832360e+15 -0.546 0.224 | |||||||||||||||||||
| 2502. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.67
S298 (cal/mol*K) = -1.89 G298 (kcal/mol) = -66.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(143)=CBr(461)+2-BTP(1) 3.832360e+15 -0.546 0.000 | |||||||||||||||||||
| 5779. | ![]() |
⇔ | + ![]() |
PDepNetwork #347 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 59.67
S298 (cal/mol*K) = 39.76 G298 (kcal/mol) = 47.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #347 ! Flux pairs: S(143), BR(90); S(143), S(164); S(143)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.485e+01 1.993e+00 -4.966e-03 -2.736e-03 / CHEB/ 2.173e+01 -5.859e-03 -4.050e-03 -2.223e-03 / CHEB/ 3.114e-01 1.394e-04 9.850e-05 5.601e-05 / CHEB/ -4.361e-02 2.303e-03 1.591e-03 8.725e-04 / CHEB/ 1.541e-03 1.079e-03 7.427e-04 4.050e-04 / CHEB/ 2.646e-02 -1.601e-04 -1.115e-04 -6.203e-05 / | |||||||||||||||||||
| 5809. | + ![]() |
⇔ | + ![]() |
PDepNetwork #167 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(164); CF3O2(404), CF3O2(404); CF3O2(404)+2-BTP(1)(+M)=CF3O2(404)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.656e+00 -2.979e-01 -1.680e-01 -6.050e-02 / CHEB/ 1.824e+01 1.756e-01 8.683e-02 1.969e-02 / CHEB/ -6.598e-02 7.896e-03 1.258e-02 1.181e-02 / CHEB/ -4.172e-02 5.603e-02 2.882e-02 7.935e-03 / CHEB/ -2.612e-02 3.784e-02 2.085e-02 6.852e-03 / CHEB/ -2.791e-02 -8.705e-04 1.095e-03 1.959e-03 / | |||||||||||||||||||
| 5997. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.19
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -61.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(311), S(362); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(311)=CBr(461)+S(362) 1.916180e+15 -0.546 0.175 | |||||||||||||||||||
| 43. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13 G298 (kcal/mol) = -55.87 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2O(20); H2O(5), H(8); H2O(5)+CH(7)=H(8)+CH2O(20) 3.430000e+12 0.000 -0.884 | |||||||||||||||||||
| 87. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52 G298 (kcal/mol) = -73.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), CH2CO(28); CH(7), H(8); CH(7)+CH2O(20)=H(8)+CH2CO(28) 9.640000e+13 0.000 -0.517 | |||||||||||||||||||
| 93. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15 G298 (kcal/mol) = -67.08 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O(9), H(8); O(9)+CH3(19)=H(8)+CH2O(20) 5.722000e+13 0.000 0.000 | |||||||||||||||||||
| 98. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81 G298 (kcal/mol) = -67.99 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); OH(2), H2(10); OH(2)+CH3(19)=H2(10)+CH2O(20) 2.735000e+09 0.734 -2.177 | |||||||||||||||||||
| 102. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85 G298 (kcal/mol) = -52.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O2(4), OH(2); O2(4)+CH3(19)=OH(2)+CH2O(20) 9.977000e+01 2.860 9.768 | |||||||||||||||||||
| 2291. | ![]() |
⇔ | + ![]() |
PDepNetwork #102 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21 G298 (kcal/mol) = -30.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #102 ! Flux pairs: CH3O2(448), OH(2); CH3O2(448), CH2O(20); CH3O2(448)(+M)=OH(2)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.080e+00 1.900e+00 -6.334e-02 -2.969e-02 / CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.030e-02 / CHEB/ -2.714e-01 -5.989e-03 -1.943e-03 8.439e-04 / CHEB/ -9.230e-02 -5.499e-03 -3.600e-03 -1.779e-03 / CHEB/ -2.139e-02 9.796e-04 3.214e-04 -1.366e-04 / CHEB/ 2.339e-02 -2.401e-03 -1.487e-03 -6.657e-04 / | |||||||||||||||||||
| 6399. | + ![]() |
⇔ | + ![]() |
PDepNetwork #385 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #385 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.620e+01 -8.726e-03 -6.044e-03 -3.329e-03 / CHEB/ 2.340e+01 4.426e-03 3.056e-03 1.674e-03 / CHEB/ 2.782e-01 8.612e-04 5.977e-04 3.303e-04 / CHEB/ 6.356e-02 1.484e-04 1.041e-04 5.856e-05 / CHEB/ 9.772e-03 1.245e-04 8.656e-05 4.799e-05 / CHEB/ -4.646e-03 1.065e-04 7.387e-05 4.078e-05 / DUPLICATE | |||||||||||||||||||
| 6437. | + ![]() |
⇔ | + ![]() |
PDepNetwork #384 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #384 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.389e+01 -2.401e-02 -1.647e-02 -8.929e-03 / CHEB/ 2.142e+01 1.841e-02 1.254e-02 6.709e-03 / CHEB/ 2.194e-01 7.755e-04 5.851e-04 3.659e-04 / CHEB/ 3.639e-02 3.356e-04 2.335e-04 1.296e-04 / CHEB/ 1.329e-03 1.372e-04 9.589e-05 5.357e-05 / CHEB/ -5.547e-03 7.042e-05 4.909e-05 2.732e-05 / DUPLICATE | |||||||||||||||||||
| 6473. | + ![]() |
⇔ | + ![]() |
PDepNetwork #383 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #383 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.516e+01 -2.304e-02 -1.583e-02 -8.600e-03 / CHEB/ 2.299e+01 1.572e-02 1.071e-02 5.744e-03 / CHEB/ 3.222e-01 9.567e-04 6.962e-04 4.140e-04 / CHEB/ 6.129e-02 7.099e-04 4.908e-04 2.695e-04 / CHEB/ 3.188e-03 4.088e-04 2.836e-04 1.566e-04 / CHEB/ -8.895e-03 2.182e-04 1.516e-04 8.390e-05 / DUPLICATE | |||||||||||||||||||
| 6506. | + ![]() |
⇔ | + ![]() |
PDepNetwork #382 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #382 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.247e+01 -2.503e-02 -1.717e-02 -9.300e-03 / CHEB/ 2.108e+01 1.863e-02 1.268e-02 6.781e-03 / CHEB/ 1.773e-01 1.752e-03 1.256e-03 7.301e-04 / CHEB/ -1.273e-02 1.108e-03 7.673e-04 4.222e-04 / CHEB/ -3.554e-02 4.946e-04 3.442e-04 1.910e-04 / CHEB/ -2.732e-02 1.371e-04 9.643e-05 5.448e-05 / DUPLICATE | |||||||||||||||||||
| 6662. | + ![]() |
⇔ | + ![]() |
PDepNetwork #393 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #393 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.449e+01 -1.979e-04 -1.377e-04 -7.646e-05 / CHEB/ 2.038e+01 -1.549e-05 -1.078e-05 -5.987e-06 / CHEB/ -4.296e-02 -5.745e-06 -3.998e-06 -2.219e-06 / CHEB/ -3.416e-02 2.265e-06 1.577e-06 8.758e-07 / CHEB/ -1.577e-02 1.228e-06 8.547e-07 4.746e-07 / CHEB/ -4.399e-03 3.595e-07 2.502e-07 1.389e-07 / DUPLICATE | |||||||||||||||||||
| 6678. | + ![]() |
⇔ | + ![]() |
PDepNetwork #392 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #392 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.223e+00 -2.443e-02 -1.677e-02 -9.099e-03 / CHEB/ 9.207e+00 1.640e-02 1.117e-02 5.972e-03 / CHEB/ 2.838e-01 8.690e-04 6.395e-04 3.865e-04 / CHEB/ 6.099e-02 6.175e-04 4.270e-04 2.345e-04 / CHEB/ 3.166e-03 3.256e-04 2.261e-04 1.250e-04 / CHEB/ -9.342e-03 1.526e-04 1.062e-04 5.892e-05 / DUPLICATE | |||||||||||||||||||
| 108. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24 G298 (kcal/mol) = 12.75 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H5(32); CH3(19), H(8); CH3(19)+CH3(19)=H(8)+C2H5(32) 7.621000e+12 0.100 10.600 | |||||||||||||||||||
| 245. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09 G298 (kcal/mol) = -79.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH2O(20); O(9), CH3(19); O(9)+C2H5(32)=CH2O(20)+CH3(19) 4.420000e+13 0.000 0.000 | |||||||||||||||||||
| 252. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10 G298 (kcal/mol) = -5.57 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); H(8), H2(10); H(8)+C2H6(31)=H2(10)+C2H5(32) 1.133000e+08 1.900 7.530 | |||||||||||||||||||
| 253. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76 G298 (kcal/mol) = -4.66 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O(9), OH(2); O(9)+C2H6(31)=OH(2)+C2H5(32) 1.763000e+05 2.800 5.803 | |||||||||||||||||||
| 254. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42 G298 (kcal/mol) = -19.33 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); OH(2), H2O(5); OH(2)+C2H6(31)=H2O(5)+C2H5(32) 9.463000e+06 2.000 0.994 | |||||||||||||||||||
| 257. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40 G298 (kcal/mol) = -4.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 8.299000e+14 0.000 22.260 DUPLICATE | |||||||||||||||||||
| 258. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02 G298 (kcal/mol) = 48.90 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O2(4), HO2(13); O2(4)+C2H6(31)=HO2(13)+C2H5(32) 7.290000e+05 2.500 49.160 | |||||||||||||||||||
| 5639. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.66
S298 (cal/mol*K) = -16.66 G298 (kcal/mol) = -53.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(140)=C2H6(31)+2-BTP(1) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 5641. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.24
S298 (cal/mol*K) = -8.88 G298 (kcal/mol) = -56.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(127)=C2H6(31)+CF3CCH(84) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 5652. | ![]() |
⇔ | + ![]() |
PDepNetwork #341 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 100.75
S298 (cal/mol*K) = 30.71 G298 (kcal/mol) = 91.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #341 ! Flux pairs: C2H6(31), H(8); C2H6(31), C2H5(32); C2H6(31)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.549e+01 9.742e-01 -2.467e-01 2.338e-02 / CHEB/ 3.145e+01 6.436e-01 5.945e-02 -5.772e-02 / CHEB/ -5.710e-01 2.268e-01 7.863e-02 -7.985e-03 / CHEB/ -2.818e-01 6.439e-02 4.046e-02 8.888e-03 / CHEB/ -1.349e-01 6.403e-03 1.352e-02 8.163e-03 / CHEB/ -6.166e-02 -7.449e-03 1.491e-03 3.927e-03 / | |||||||||||||||||||
| 5838. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -10.68 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); HBR(92), BR(90); ! Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+C2H5(32)=BR(90)+C2H6(31) 4.400000e+08 1.490 -2.810 | |||||||||||||||||||
| 5839. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.07
S298 (cal/mol*K) = 2.08 G298 (kcal/mol) = -5.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C ! Multiplied by reaction path degeneracy 6.0 CF3(45)+C2H6(31)=CHF3(42)+C2H5(32) 4.649286e-04 5.221 3.911 | |||||||||||||||||||
| 5847. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = -1.30 G298 (kcal/mol) = 0.97 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CH2Br(453), CBr(461); ! Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CH2Br(453)+C2H6(31)=CBr(461)+C2H5(32) 1.205980e-03 4.790 8.727 | |||||||||||||||||||
| 7262. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.99
S298 (cal/mol*K) = 1.14 G298 (kcal/mol) = -10.33 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 C2H6(31)+S(130)=C2H5(32)+2-BTP(1) 1.676058e-03 4.593 3.273 | |||||||||||||||||||
| 135. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38 G298 (kcal/mol) = -57.44 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), C2H4(30); CH(7), H(8); CH(7)+CH4(3)=H(8)+C2H4(30) 3.000000e+13 0.000 -0.397 | |||||||||||||||||||
| 239. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27 G298 (kcal/mol) = -13.12 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); OH(2), CH3(19); OH(2)+C2H4(30)=CH2O(20)+CH3(19) 1.780000e+05 1.680 2.060 | |||||||||||||||||||
| 244. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -67.62 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); H(8), H2(10); H(8)+C2H5(32)=H2(10)+C2H4(30) 1.810000e+12 0.000 0.000 | |||||||||||||||||||
| 247. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19 G298 (kcal/mol) = -66.71 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O(9), OH(2); O(9)+C2H5(32)=OH(2)+C2H4(30) 2.940000e+13 0.000 0.000 | |||||||||||||||||||
| 248. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08 G298 (kcal/mol) = -13.14 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O2(4), HO2(13); O2(4)+C2H5(32)=HO2(13)+C2H4(30) 1.355000e+07 1.090 -1.975 | |||||||||||||||||||
| 249. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55 G298 (kcal/mol) = -66.69 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); CH3(19), CH4(3); CH3(19)+C2H5(32)=CH4(3)+C2H4(30) 9.000000e+11 0.000 0.000 | |||||||||||||||||||
| 255. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26 G298 (kcal/mol) = -74.83 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H4(30); CH(7), CH3(19); CH(7)+C2H6(31)=CH3(19)+C2H4(30) 1.077000e+14 0.000 -0.262 | |||||||||||||||||||
| 7276. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -51.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); BR(90), HBR(92); ! Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] ! family: Disproportionation BR(90)+C2H5(32)=HBR(92)+C2H4(30) 7.110000e+12 0.000 0.000 | |||||||||||||||||||
| 10249. | + ![]() |
⇔ | ![]() |
PDepNetwork #592 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76 G298 (kcal/mol) = -29.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #592 ! Flux pairs: H(8), C2H5(32); C2H4(30), C2H5(32); H(8)+C2H4(30)(+M)=C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.200e+01 6.126e-01 -1.057e-01 1.006e-02 / CHEB/ 6.161e-02 7.655e-01 -4.189e-02 -1.927e-02 / CHEB/ -3.977e-01 3.028e-01 3.806e-02 -1.136e-02 / CHEB/ -2.010e-01 7.600e-02 2.942e-02 2.218e-03 / CHEB/ -7.271e-02 -4.171e-04 9.119e-03 3.913e-03 / CHEB/ -1.341e-02 -1.370e-02 -6.902e-04 1.401e-03 / | |||||||||||||||||||
| 7330. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.70
S298 (cal/mol*K) = -7.81 G298 (kcal/mol) = -72.37 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), C2H4(30); C2H5(32), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(130)=C2H4(30)+2-BTP(1) 4.560000e+14 -0.700 0.000 | |||||||||||||||||||
| 7337. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -81.37 |
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| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H5(32), C2H4(30); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] ! family: Disproportionation OH(2)+C2H5(32)=H2O(5)+C2H4(30) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 7359. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.78
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -67.73 |
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| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H5(32)=CHF3(42)+C2H4(30) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 7361. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.13
S298 (cal/mol*K) = -10.25 G298 (kcal/mol) = -61.07 |
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| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C2H5(32)=CBr(461)+C2H4(30) 4.190850e+08 1.406 0.000 | |||||||||||||||||||
| 7367. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94 G298 (kcal/mol) = -62.05 |
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| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H5(32), C2H4(30); ! Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] ! family: Disproportionation C2H5(32)+C2H5(32)=C2H4(30)+C2H6(31) 6.900000e+13 -0.350 0.000 | |||||||||||||||||||
| 7392. | + ![]() |
⇔ | + ![]() |
PDepNetwork #454 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #454 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.221e+01 -1.974e-02 -1.358e-02 -7.397e-03 / CHEB/ 2.085e+01 1.463e-02 1.000e-02 5.390e-03 / CHEB/ 1.879e-01 6.211e-04 4.599e-04 2.804e-04 / CHEB/ 3.385e-02 1.854e-04 1.298e-04 7.282e-05 / CHEB/ 3.861e-03 8.054e-05 5.626e-05 3.143e-05 / CHEB/ -3.161e-03 5.515e-05 3.834e-05 2.124e-05 / DUPLICATE | |||||||||||||||||||
| 7432. | + ![]() |
⇔ | + ![]() |
PDepNetwork #453 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #453 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.328e+01 -2.377e-02 -1.633e-02 -8.868e-03 / CHEB/ 2.158e+01 1.550e-02 1.056e-02 5.650e-03 / CHEB/ 2.850e-01 5.742e-04 4.324e-04 2.698e-04 / CHEB/ 6.572e-02 4.199e-04 2.898e-04 1.587e-04 / CHEB/ 1.511e-02 2.235e-04 1.550e-04 8.554e-05 / CHEB/ 1.498e-03 1.194e-04 8.286e-05 4.577e-05 / DUPLICATE | |||||||||||||||||||
| 7688. | + ![]() |
⇔ | + ![]() |
PDepNetwork #470 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #470 ! Flux pairs: C2H4(30), C2H4(30); O2(157), O2(4); O2(157)+C2H4(30)(+M)=O2(4)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.885e+00 -2.267e-02 -1.558e-02 -8.470e-03 / CHEB/ 5.852e+00 1.479e-02 1.008e-02 5.405e-03 / CHEB/ 2.805e-01 4.780e-04 3.630e-04 2.290e-04 / CHEB/ 8.523e-02 3.152e-04 2.177e-04 1.194e-04 / CHEB/ 2.783e-02 1.465e-04 1.018e-04 5.633e-05 / CHEB/ 9.023e-03 7.335e-05 5.094e-05 2.818e-05 / | |||||||||||||||||||
| 7863. | + ![]() |
⇔ | + ![]() |
PDepNetwork #360 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #360 ! Flux pairs: S(161), S(200); CF3O2(404), CF3O2(404); CF3O2(404)+S(161)(+M)=CF3O2(404)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.315e+00 -6.911e-01 -2.539e-01 -2.203e-02 / CHEB/ 1.865e+01 5.331e-01 1.227e-01 -3.867e-02 / CHEB/ -9.070e-02 4.601e-02 6.327e-02 2.518e-02 / CHEB/ -1.944e-02 5.072e-02 2.335e-02 9.646e-03 / CHEB/ -8.358e-04 3.908e-02 1.591e-02 2.749e-03 / CHEB/ -1.882e-02 -5.623e-03 2.926e-03 4.191e-03 / | |||||||||||||||||||
| 7883. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.19
S298 (cal/mol*K) = -4.49 G298 (kcal/mol) = -60.85 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(164)=C2H4(30)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 5050. | + ![]() |
⇔ | + ![]() |
PDepNetwork #46 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -10.24 G298 (kcal/mol) = 10.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #46 ! Flux pairs: 2-BTP(1), S(1503); CH3(19), H(8); CH3(19)+2-BTP(1)(+M)=H(8)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.885e+00 -1.423e+00 -9.444e-02 -3.415e-03 / CHEB/ 6.622e+00 8.988e-01 -1.095e-01 -1.874e-02 / CHEB/ 3.849e-01 3.954e-01 1.907e-02 -2.530e-02 / CHEB/ -7.777e-02 3.859e-02 6.479e-02 -8.434e-03 / CHEB/ -2.301e-02 -6.210e-02 3.512e-02 9.063e-03 / CHEB/ 2.883e-02 -2.911e-02 4.958e-04 9.772e-03 / | |||||||||||||||||||
| 5362. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10 G298 (kcal/mol) = -9.96 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(463)=HO2(13)+S(1503) 1.155372e+12 -0.320 4.975 | |||||||||||||||||||
| 5375. | ![]() |
⇔ | + ![]() |
PDepNetwork #307 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 38.28
S298 (cal/mol*K) = 18.59 G298 (kcal/mol) = 32.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #307 ! Flux pairs: S(463), H(8); S(463), S(1503); S(463)(+M)=H(8)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+00 4.271e-01 -7.937e-02 -1.967e-03 / CHEB/ 1.276e+01 7.183e-01 -1.150e-01 -1.044e-02 / CHEB/ -2.034e-01 4.174e-01 -2.877e-02 -1.828e-02 / CHEB/ -1.442e-01 1.466e-01 2.831e-02 -1.453e-02 / CHEB/ -4.898e-02 9.273e-03 3.456e-02 -3.596e-03 / CHEB/ -1.011e-02 -1.772e-02 1.574e-02 3.321e-03 / | |||||||||||||||||||
| 5418. | + ![]() |
⇔ | + ![]() |
PDepNetwork #308 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10 G298 (kcal/mol) = -9.96 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #308 ! Flux pairs: S(463), S(1503); O2(4), HO2(13); O2(4)+S(463)(+M)=HO2(13)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.249e+00 -4.452e-01 -1.288e-01 -1.002e-02 / CHEB/ 2.268e+00 6.295e-01 1.570e-01 -8.324e-04 / CHEB/ 1.990e-01 -1.797e-01 -5.756e-03 2.026e-02 / CHEB/ 1.362e-01 -3.410e-02 -3.313e-02 -8.398e-03 / CHEB/ 7.280e-02 3.074e-02 6.713e-03 -3.800e-03 / CHEB/ 2.051e-02 4.321e-03 6.611e-03 2.702e-03 / | |||||||||||||||||||
| 8658. | + ![]() |
⇔ | ![]() |
PDepNetwork #526 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.70
S298 (cal/mol*K) = -42.55 G298 (kcal/mol) = -4.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #526 ! Flux pairs: HO2(13), S(1576); S(1503), S(1576); HO2(13)+S(1503)(+M)=S(1576)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.011e+00 1.277e+00 -1.257e-01 2.832e-03 / CHEB/ 3.215e+00 8.944e-01 1.093e-01 -2.007e-02 / CHEB/ -1.282e-01 -8.351e-02 5.198e-02 1.887e-02 / CHEB/ 1.236e-01 -1.053e-01 -2.742e-02 4.500e-03 / CHEB/ 4.369e-02 3.201e-03 -1.297e-02 -5.206e-03 / CHEB/ -1.002e-02 1.463e-02 2.911e-03 -1.630e-03 / | |||||||||||||||||||
| 5956. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.12
S298 (cal/mol*K) = -3.17 G298 (kcal/mol) = -48.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(463)=HBR(92)+S(1503) 2.469180e+11 0.638 4.493 | |||||||||||||||||||
| 6029. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -10.72 G298 (kcal/mol) = -63.50 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); CH3(19), CH4(3); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(463)=CH4(3)+S(1503) 1.664092e+13 -0.320 0.000 | |||||||||||||||||||
| 7931. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.46
S298 (cal/mol*K) = -10.98 G298 (kcal/mol) = -69.19 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), S(1503); S(463), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(130)+S(463)=2-BTP(1)+S(1503) 2.420000e+12 -0.000 0.253 | |||||||||||||||||||
| 7956. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -7.70 G298 (kcal/mol) = -78.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(463)=H2O(5)+S(1503) 2.192400e+12 0.398 1.497 | |||||||||||||||||||
| 7981. | ![]() |
⇔ | + ![]() |
PDepNetwork #482 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 102.95
S298 (cal/mol*K) = 39.81 G298 (kcal/mol) = 91.09 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #482 ! Flux pairs: S(1503), CH3(19); S(1503), S(130); S(1503)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.574e+01 7.642e-01 -1.417e-01 1.344e-02 / CHEB/ 3.102e+01 9.145e-01 -4.141e-02 -4.209e-02 / CHEB/ -9.577e-01 2.810e-01 6.684e-02 -2.464e-02 / CHEB/ -4.121e-01 -1.786e-02 4.113e-02 5.155e-03 / CHEB/ -1.131e-01 -7.428e-02 -2.169e-03 9.866e-03 / CHEB/ 5.717e-03 -4.662e-02 -1.665e-02 2.564e-03 / | |||||||||||||||||||
| 8049. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -13.42 G298 (kcal/mol) = -57.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(463)=CBr(461)+S(1503) 5.244800e+10 0.521 0.000 | |||||||||||||||||||
| 8150. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.54
S298 (cal/mol*K) = -10.04 G298 (kcal/mol) = -64.54 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(463)=CHF3(42)+S(1503) 6.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 8185. | + ![]() |
⇔ | + ![]() |
PDepNetwork #490 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #490 ! Flux pairs: S(1503), S(1503); O2(157), O2(4); O2(157)+S(1503)(+M)=O2(4)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.558e+00 -2.717e-02 -1.863e-02 -1.008e-02 / CHEB/ 3.068e+00 1.807e-02 1.226e-02 6.527e-03 / CHEB/ 2.880e-01 5.587e-04 4.352e-04 2.836e-04 / CHEB/ 8.594e-02 3.968e-04 2.736e-04 1.496e-04 / CHEB/ 2.699e-02 2.029e-04 1.408e-04 7.770e-05 / CHEB/ 7.980e-03 1.031e-04 7.162e-05 3.962e-05 / DUPLICATE | |||||||||||||||||||
| 8225. | + ![]() |
⇔ | + ![]() |
PDepNetwork #489 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #489 ! Flux pairs: S(1503), S(1503); O2(157), O2(4); O2(157)+S(1503)(+M)=O2(4)+S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.808e+00 -2.127e-02 -1.461e-02 -7.932e-03 / CHEB/ 3.856e+00 1.640e-02 1.117e-02 5.983e-03 / CHEB/ -1.683e-01 -1.972e-03 -1.306e-03 -6.645e-04 / CHEB/ -4.065e-02 -5.152e-04 -3.597e-04 -2.007e-04 / CHEB/ -2.283e-02 1.237e-04 8.405e-05 4.482e-05 / CHEB/ -1.769e-02 2.347e-04 1.618e-04 8.844e-05 / DUPLICATE | |||||||||||||||||||
| 8337. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -5.01 G298 (kcal/mol) = -64.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(463)=H2(10)+S(1503) 4.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 11748. | ![]() |
⇔ | + ![]() |
PDepNetwork #509 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = 22.13 G298 (kcal/mol) = -4.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), CF2(43); S(1397), CF3CCH(84); S(1397)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.257e+00 8.122e-01 -2.868e-01 -3.898e-02 / CHEB/ 3.774e+00 1.040e+00 1.716e-01 -8.663e-03 / CHEB/ -4.658e-01 6.209e-02 2.109e-02 3.141e-03 / CHEB/ -1.031e-01 -7.078e-02 -1.174e-02 -3.325e-03 / CHEB/ -5.897e-02 -1.169e-02 -1.039e-03 -1.696e-03 / CHEB/ -5.798e-02 1.160e-02 6.543e-03 1.184e-03 / | |||||||||||||||||||
| 326. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95 G298 (kcal/mol) = -25.51 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000 | |||||||||||||||||||
| 8388. | + ![]() |
⇔ | + ![]() |
PDepNetwork #357 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #357 ! Flux pairs: S(161), S(200); CH3O2(448), CH3O2(448); CH3O2(448)+S(161)(+M)=CH3O2(448)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.530e+00 -8.056e-01 -2.624e-01 -5.575e-03 / CHEB/ 1.873e+01 5.502e-01 1.116e-01 -4.231e-02 / CHEB/ -1.393e-02 1.755e-01 8.274e-02 7.302e-03 / CHEB/ -1.535e-02 7.935e-02 3.669e-02 8.936e-03 / CHEB/ -4.087e-02 -4.355e-03 1.169e-02 1.005e-02 / CHEB/ -3.831e-02 -3.155e-02 -3.624e-03 6.714e-03 / | |||||||||||||||||||
| 8608. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -12.12 G298 (kcal/mol) = -58.86 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(463)=C2H6(31)+S(1503) 3.739400e+12 -0.032 0.000 | |||||||||||||||||||
| 1182. | ![]() |
⇔ | + ![]() |
PDepNetwork #30 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.18
S298 (cal/mol*K) = 36.08 G298 (kcal/mol) = 83.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #30 ! Flux pairs: S(362), H(8); S(362), S(445); S(362)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.371e+01 -5.605e-01 -3.061e-01 1.471e-02 / CHEB/ 3.052e+01 1.419e+00 -5.645e-02 -7.046e-02 / CHEB/ -5.805e-01 4.696e-01 5.700e-02 -5.982e-03 / CHEB/ -3.999e-01 1.211e-01 4.132e-02 5.836e-03 / CHEB/ -1.876e-01 6.910e-02 2.837e-02 -4.966e-03 / CHEB/ -7.876e-02 6.490e-02 2.306e-02 -4.067e-03 / | |||||||||||||||||||
| 1199. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = -6.47 G298 (kcal/mol) = -31.78 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(445), S(379); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(445)=O2(4)+S(379) 8.530620e+19 -2.536 0.537 | |||||||||||||||||||
| 1218. | ![]() |
⇔ | + ![]() |
PDepNetwork #44 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 82.88
S298 (cal/mol*K) = 28.16 G298 (kcal/mol) = 74.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #44 ! Flux pairs: S(379), H(8); S(379), S(445); S(379)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.975e+01 4.885e-01 -9.759e-02 8.033e-04 / CHEB/ 2.644e+01 6.074e-01 -7.173e-02 -3.828e-03 / CHEB/ -4.433e-01 3.763e-01 -3.638e-02 -5.211e-03 / CHEB/ -2.474e-01 1.701e-01 1.629e-02 -1.887e-02 / CHEB/ -1.321e-01 5.531e-02 3.464e-02 -1.106e-02 / CHEB/ -8.026e-02 2.347e-02 2.174e-02 7.702e-04 / | |||||||||||||||||||
| 1270. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.78
S298 (cal/mol*K) = -14.11 G298 (kcal/mol) = -36.58 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(445)=2-BTP(1)+S(379) 2.038869e+18 -1.804 4.575 | |||||||||||||||||||
| 2137. | ![]() |
⇔ | + ![]() |
PDepNetwork #93 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.11
S298 (cal/mol*K) = 34.86 G298 (kcal/mol) = 74.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #93 ! Flux pairs: S(380), H(8); S(380), S(445); S(380)(+M)=H(8)+S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.238e+01 -8.813e-01 -4.820e-01 -4.690e-02 / CHEB/ 2.874e+01 1.414e+00 -4.417e-02 -5.760e-02 / CHEB/ -3.978e-01 4.054e-01 3.334e-02 -5.568e-03 / CHEB/ -4.412e-01 1.136e-01 3.814e-02 5.472e-03 / CHEB/ -2.101e-01 1.084e-01 4.474e-02 -2.995e-03 / CHEB/ -5.774e-02 1.025e-01 3.747e-02 -2.986e-03 / | |||||||||||||||||||
| 5151. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.36
S298 (cal/mol*K) = -6.33 G298 (kcal/mol) = -39.47 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(445)=CF3CCH(84)+S(379) 1.359246e+18 -1.804 4.452 | |||||||||||||||||||
| 8415. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 6.40 G298 (kcal/mol) = -6.44 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(379), S(445); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(379)=HBR(92)+S(445) 1.709660e+55 -11.953 15.842 | |||||||||||||||||||
| 8443. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -1.15 G298 (kcal/mol) = -21.76 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(379), S(445); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(379)=CH4(3)+S(445) 1.679958e-09 6.261 0.000 | |||||||||||||||||||
| 8887. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = -1.41 G298 (kcal/mol) = -27.45 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(379)=2-BTP(1)+S(445) 2.778420e+03 2.980 3.546 | |||||||||||||||||||
| 8896. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.88
S298 (cal/mol*K) = -35.13 G298 (kcal/mol) = -12.41 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(445), S(2576); O2(4), S(2576); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(445)=S(2576) 7.684400e+13 -0.361 1.515 | |||||||||||||||||||
| 8954. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = 1.87 G298 (kcal/mol) = -36.44 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(379), S(445); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(379)=H2O(5)+S(445) 3.079500e+22 -2.482 11.092 | |||||||||||||||||||
| 9062. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -3.85 G298 (kcal/mol) = -16.15 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2Br(453), CBr(461); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(379)=CBr(461)+S(445) 1.084012e-03 4.501 1.793 | |||||||||||||||||||
| 9067. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.33
S298 (cal/mol*K) = 4.56 G298 (kcal/mol) = -22.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(379), S(445); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(379)=H2(10)+S(445) 1.867000e+06 2.242 3.156 | |||||||||||||||||||
| 32428. | + ![]() |
⇔ | ![]() |
PDepNetwork #2091 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.15
S298 (cal/mol*K) = -36.49 G298 (kcal/mol) = -35.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2091 ! Flux pairs: CF3(45), S(445); S(2545), S(445); CF3(45)+S(2545)(+M)=S(445)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.030e+01 3.799e-01 -4.791e-02 -2.084e-03 / CHEB/ 1.800e+00 6.763e-01 -7.575e-02 -5.810e-03 / CHEB/ -2.067e-01 4.701e-01 -2.978e-02 -8.497e-03 / CHEB/ -2.366e-01 2.402e-01 1.207e-02 -8.281e-03 / CHEB/ -1.343e-01 7.277e-02 2.889e-02 -4.149e-03 / CHEB/ -5.332e-02 -5.183e-03 2.201e-02 1.080e-03 / | |||||||||||||||||||
| 8932. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -3.18 G298 (kcal/mol) = 0.39 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2576), S(2583); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(2576)=S(2583) 3.470000e+11 0.150 14.000 | |||||||||||||||||||
| 10109. | + ![]() |
⇔ | + ![]() |
PDepNetwork #524 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #524 ! Flux pairs: S(161), S(200); HO2(13), HO2(13); HO2(13)+S(161)(+M)=HO2(13)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.379e+00 -7.873e-01 -2.749e-01 -1.176e-02 / CHEB/ 1.873e+01 4.656e-01 1.087e-01 -3.473e-02 / CHEB/ 2.714e-02 2.026e-01 7.527e-02 -3.672e-04 / CHEB/ -2.069e-02 8.716e-02 3.827e-02 6.353e-03 / CHEB/ -5.494e-02 -7.720e-03 1.325e-02 1.131e-02 / CHEB/ -4.249e-02 -2.845e-02 -1.069e-03 7.563e-03 / | |||||||||||||||||||
| 36. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92 G298 (kcal/mol) = -152.94 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); OH(2), H(8); OH(2)+C(6)=H(8)+CO(15) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 37. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09 G298 (kcal/mol) = -138.40 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); O2(4), O(9); O2(4)+C(6)=O(9)+CO(15) 6.620000e+13 0.000 0.636 | |||||||||||||||||||
| 39. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61 G298 (kcal/mol) = -173.90 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O(9), H(8); O(9)+CH(7)=H(8)+CO(15) 5.700000e+13 0.000 0.000 | |||||||||||||||||||
| 46. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61 G298 (kcal/mol) = -159.36 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), OH(2); O2(4)+CH(7)=OH(2)+CO(15) 1.840000e+08 1.430 1.200 | |||||||||||||||||||
| 47. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34 G298 (kcal/mol) = -63.10 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), H(8); O2(4), O(9); O2(4)+CH(7)=O(9)+H(8)+CO(15) 2.789000e+08 1.430 1.200 | |||||||||||||||||||
| 94. | + ![]() |
⇔ | + + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00 G298 (kcal/mol) = -75.09 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CO(15); O(9), H(8); O(9), H2(10); O(9)+CH3(19)=H(8)+H2(10)+CO(15) 2.384000e+13 0.000 0.000 | |||||||||||||||||||
| 177. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59 G298 (kcal/mol) = -55.13 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); OH(2), CH3(19); OH(2)+C2H2(23)=CO(15)+CH3(19) 6.140000e+05 1.620 -0.731 | |||||||||||||||||||
| 183. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06 G298 (kcal/mol) = -33.54 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO(15); H(8), CH3(19); H(8)+CH2CO(28)=CO(15)+CH3(19) 7.676000e+08 1.450 2.780 | |||||||||||||||||||
| 187. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90 G298 (kcal/mol) = -100.63 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2O(20); O(9), CO(15); O(9)+CH2CO(28)=CO(15)+CH2O(20) 3.610000e+11 0.000 1.351 | |||||||||||||||||||
| 4225. | + ![]() |
⇔ | + ![]() |
PDepNetwork #194 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19 G298 (kcal/mol) = -20.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #194 ! Flux pairs: CH2CO(28), C2H5(32); CH3(19), CO(15); CH3(19)+CH2CO(28)(+M)=CO(15)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 / CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 / CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.676e-04 / CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 / CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 / CHEB/ 1.556e-02 5.412e-05 3.821e-05 2.171e-05 / | |||||||||||||||||||
| 4755. | + ![]() |
⇔ | + ![]() |
PDepNetwork #250 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -13.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #250 ! Flux pairs: CH2CO(28), CH3O2(448); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.518e+00 -3.353e-03 -2.328e-03 -1.288e-03 / CHEB/ 1.363e+01 2.851e-04 2.006e-04 1.133e-04 / CHEB/ 5.036e-01 -3.970e-05 -2.597e-05 -1.290e-05 / CHEB/ 1.743e-01 -5.645e-04 -3.905e-04 -2.146e-04 / CHEB/ 5.832e-02 -3.842e-04 -2.657e-04 -1.460e-04 / CHEB/ 1.797e-02 -9.711e-05 -6.685e-05 -3.644e-05 / DUPLICATE | |||||||||||||||||||
| 4981. | + ![]() |
⇔ | + ![]() |
PDepNetwork #248 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -13.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #248 ! Flux pairs: CH2CO(28), CH3O2(448); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.909e+01 -1.059e-02 -7.319e-03 -4.017e-03 / CHEB/ 2.326e+01 9.539e-03 6.571e-03 3.586e-03 / CHEB/ 3.207e-01 -1.899e-03 -1.298e-03 -6.983e-04 / CHEB/ 1.163e-01 -1.077e-03 -7.481e-04 -4.142e-04 / CHEB/ 3.551e-02 -1.430e-04 -1.007e-04 -5.696e-05 / CHEB/ 8.313e-03 1.365e-04 9.468e-05 5.227e-05 / DUPLICATE | |||||||||||||||||||
| 6330. | ![]() |
⇔ | + ![]() |
PDepNetwork #381 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15 G298 (kcal/mol) = -8.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #381 ! Flux pairs: CH2O(20), H2(10); CH2O(20), CO(15); CH2O(20)(+M)=H2(10)+CO(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.642e+01 7.862e-01 -2.618e-01 3.741e-02 / CHEB/ 2.257e+01 4.156e-01 9.501e-03 -4.507e-02 / CHEB/ -2.899e-01 1.905e-01 2.552e-02 -1.697e-02 / CHEB/ -1.648e-01 8.862e-02 1.211e-02 -4.295e-03 / CHEB/ -4.970e-02 -1.723e-02 2.056e-02 3.173e-03 / CHEB/ -4.382e-02 1.568e-02 -2.241e-03 9.176e-04 / | |||||||||||||||||||
| 7895. | + ![]() |
⇔ | + ![]() |
PDepNetwork #181 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 8.62 G298 (kcal/mol) = -4.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #181 ! Flux pairs: CH2CO(28), CO(15); BR(90), CH2Br(453); BR(90)+CH2CO(28)(+M)=CO(15)+CH2Br(453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.154e+01 -4.381e-02 -2.889e-02 -1.460e-02 / CHEB/ 1.475e+00 4.542e-02 2.976e-02 1.485e-02 / CHEB/ -2.473e-03 -2.285e-03 -1.339e-03 -5.181e-04 / CHEB/ 1.095e-02 -1.497e-03 -1.014e-03 -5.367e-04 / CHEB/ 1.344e-02 6.920e-04 4.361e-04 2.024e-04 / CHEB/ 7.984e-03 3.894e-04 2.698e-04 1.490e-04 / | |||||||||||||||||||
| 10793. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.95
S298 (cal/mol*K) = -7.66 G298 (kcal/mol) = -57.66 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(463), S(1503); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(463)=S(140)+S(1503) 3.091120e+07 1.757 0.000 | |||||||||||||||||||
| 10980. | + ![]() |
⇔ | + ![]() |
PDepNetwork #692 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #692 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.481e+00 -4.053e-03 -2.815e-03 -1.557e-03 / CHEB/ 4.186e+00 2.506e-03 1.737e-03 9.582e-04 / CHEB/ 9.454e-02 -2.096e-04 -1.438e-04 -7.797e-05 / CHEB/ -6.244e-03 3.085e-04 2.137e-04 1.177e-04 / CHEB/ -1.775e-02 1.145e-04 7.977e-05 4.435e-05 / CHEB/ -1.148e-02 4.070e-05 2.831e-05 1.570e-05 / DUPLICATE | |||||||||||||||||||
| 11023. | + ![]() |
⇔ | + ![]() |
PDepNetwork #691 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #691 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.948e+00 -2.288e-02 -1.570e-02 -8.514e-03 / CHEB/ 2.503e+00 1.877e-02 1.280e-02 6.864e-03 / CHEB/ 1.778e-01 1.234e-03 9.002e-04 5.374e-04 / CHEB/ 2.631e-02 3.615e-04 2.534e-04 1.424e-04 / CHEB/ -2.243e-03 1.216e-05 1.021e-05 7.264e-06 / CHEB/ -5.171e-03 -5.633e-05 -3.850e-05 -2.073e-05 / DUPLICATE | |||||||||||||||||||
| 11069. | + ![]() |
⇔ | + ![]() |
PDepNetwork #690 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #690 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 -1.137e-02 -7.868e-03 -4.327e-03 / CHEB/ 3.116e+00 4.588e-03 3.157e-03 1.719e-03 / CHEB/ 1.382e-01 -5.270e-04 -3.584e-04 -1.913e-04 / CHEB/ 1.953e-02 5.341e-04 3.677e-04 2.004e-04 / CHEB/ -3.166e-04 2.545e-04 1.763e-04 9.716e-05 / CHEB/ -5.715e-04 9.573e-05 6.626e-05 3.645e-05 / DUPLICATE | |||||||||||||||||||
| 11114. | + ![]() |
⇔ | + ![]() |
PDepNetwork #689 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #689 ! Flux pairs: S(2545), S(2545); O2(157), O2(4); O2(157)+S(2545)(+M)=O2(4)+S(2545)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.389e+00 -2.373e-02 -1.628e-02 -8.825e-03 / CHEB/ 2.206e+00 1.881e-02 1.281e-02 6.864e-03 / CHEB/ 1.911e-01 1.486e-03 1.073e-03 6.304e-04 / CHEB/ 3.232e-02 5.398e-04 3.765e-04 2.097e-04 / CHEB/ 2.172e-03 5.369e-05 3.950e-05 2.388e-05 / CHEB/ -1.387e-03 -7.197e-05 -4.895e-05 -2.613e-05 / DUPLICATE | |||||||||||||||||||
| 11207. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 51.36
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = 51.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: C2H4(30), C2H5(32); HBR(92), BR(90); HBR(92)+C2H4(30)(+M)=BR(90)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.810e+00 -1.232e+00 -1.809e-01 2.848e-02 / CHEB/ 1.722e+01 8.006e-01 -1.826e-02 -5.084e-02 / CHEB/ 1.503e-01 3.086e-01 7.120e-02 -2.503e-02 / CHEB/ -1.726e-02 6.488e-02 5.382e-02 4.220e-03 / CHEB/ -4.251e-02 -1.744e-02 1.862e-02 1.134e-02 / CHEB/ -2.991e-02 -2.847e-02 -1.769e-03 7.001e-03 / | |||||||||||||||||||
| 11208. | + ![]() |
⇔ | + ![]() |
PDepNetwork #457 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 70.74
S298 (cal/mol*K) = 9.80 G298 (kcal/mol) = 67.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #457 ! Flux pairs: C2H4(30), CH2Br(453); HBR(92), CH3(19); HBR(92)+C2H4(30)(+M)=CH2Br(453)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.589e+01 -6.576e-01 -2.567e-01 -2.469e-02 / CHEB/ 2.314e+01 4.646e-01 1.369e-01 -2.130e-02 / CHEB/ 5.268e-02 1.431e-01 6.976e-02 1.212e-02 / CHEB/ -4.408e-02 2.080e-02 2.113e-02 1.205e-02 / CHEB/ -3.923e-02 -1.375e-02 -6.816e-04 5.073e-03 / CHEB/ -2.424e-02 -1.544e-02 -6.292e-03 2.134e-04 / | |||||||||||||||||||
| 520. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -7.20 G298 (kcal/mol) = -66.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), CF3CCH(84); S(220), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(130)+S(220)=CF3CCH(84)+2-BTP(1) 2.000000e+12 0.000 0.269 | |||||||||||||||||||
| 530. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.91
S298 (cal/mol*K) = -6.94 G298 (kcal/mol) = -60.84 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(220), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C CH3(19)+S(220)=CH4(3)+CF3CCH(84) 3.000000e+12 -0.000 1.161 | |||||||||||||||||||
| 539. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.34
S298 (cal/mol*K) = 0.61 G298 (kcal/mol) = -45.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+S(220)=HBR(92)+CF3CCH(84) 4.581440e+18 -1.613 11.953 | |||||||||||||||||||
| 2384. | ![]() |
⇔ | ![]() |
PDepNetwork #110 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -0.54 G298 (kcal/mol) = -0.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #110 ! Flux pairs: S(127), S(220); S(127)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.017e+00 1.149e+00 -1.813e-01 2.103e-02 / CHEB/ 1.255e+01 1.118e+00 2.255e-02 -3.212e-02 / CHEB/ -8.933e-01 3.260e-01 6.266e-02 6.064e-04 / CHEB/ -3.677e-01 4.083e-02 1.740e-02 6.397e-03 / CHEB/ -1.018e-01 -1.253e-02 -1.899e-03 4.732e-04 / CHEB/ -7.917e-03 -6.826e-03 -1.995e-03 -1.333e-03 / | |||||||||||||||||||
| 2790. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = 0.42 G298 (kcal/mol) = -60.87 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C O(9)+S(220)=OH(2)+CF3CCH(84) 5.522510e+09 1.067 1.022 | |||||||||||||||||||
| 2796. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -3.93 G298 (kcal/mol) = -75.53 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN OH(2)+S(220)=H2O(5)+CF3CCH(84) 5.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 2863. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.75
S298 (cal/mol*K) = -6.26 G298 (kcal/mol) = -61.89 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF3(45)+S(220)=CHF3(42)+CF3CCH(84) 2.000000e+12 0.000 0.546 | |||||||||||||||||||
| 2873. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.11
S298 (cal/mol*K) = -9.64 G298 (kcal/mol) = -55.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2Br(453)+S(220)=CBr(461)+CF3CCH(84) 2.622400e+10 0.521 0.000 | |||||||||||||||||||
| 3291. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.14
S298 (cal/mol*K) = -1.24 G298 (kcal/mol) = -61.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C H(8)+S(220)=H2(10)+CF3CCH(84) 1.279160e+12 -0.000 0.000 | |||||||||||||||||||
| 3402. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = 0.68 G298 (kcal/mol) = -7.30 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(220)=HO2(13)+CF3CCH(84) 5.200000e+15 -1.260 5.606 | |||||||||||||||||||
| 4345. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -3.89 G298 (kcal/mol) = -55.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R S(164)+S(220)=CF3CCH(84)+S(140) 1.545560e+07 1.757 0.000 | |||||||||||||||||||
| 4564. | + ![]() |
⇔ | ![]() |
PDepNetwork #263 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = -22.37 G298 (kcal/mol) = -35.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(220); CF3CCH(84), S(220); H(8)+CF3CCH(84)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 9.940e-01 -1.471e-01 1.138e-02 / CHEB/ -1.782e-01 7.798e-01 6.972e-02 -3.137e-02 / CHEB/ -5.397e-01 1.150e-01 5.517e-02 9.389e-03 / CHEB/ -1.664e-01 -1.465e-02 -9.593e-03 8.523e-03 / CHEB/ -1.355e-02 -1.962e-03 -1.438e-02 -2.699e-03 / CHEB/ 2.176e-02 8.046e-03 -1.601e-04 -3.858e-03 / | |||||||||||||||||||
| 4926. | ![]() |
⇔ | + ![]() |
PDepNetwork #272 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 105.99
S298 (cal/mol*K) = 43.91 G298 (kcal/mol) = 92.90 |
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| ! PDep reaction: PDepNetwork #272 ! Flux pairs: S(1465), CF3(45); S(1465), S(220); S(1465)(+M)=CF3(45)+S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.026e+01 3.135e-01 -5.131e-02 -2.062e-03 / CHEB/ 3.449e+01 5.266e-01 -8.061e-02 -4.866e-03 / CHEB/ -3.596e-01 3.307e-01 -3.987e-02 -5.812e-03 / CHEB/ -3.411e-01 1.766e-01 -1.074e-02 -5.562e-03 / CHEB/ -2.307e-01 8.898e-02 4.567e-03 -4.794e-03 / CHEB/ -1.366e-01 4.114e-02 1.198e-02 -3.964e-03 / | |||||||||||||||||||
| 5149. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -5.79 G298 (kcal/mol) = -39.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(445)=CF3CCH(84)+S(379) 2.000000e+12 0.000 3.482 | |||||||||||||||||||
| 5640. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -8.34 G298 (kcal/mol) = -56.20 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H5(32)+S(220)=C2H6(31)+CF3CCH(84) 2.000000e+12 0.000 0.950 | |||||||||||||||||||
| 11290. | + ![]() |
⇔ | ![]() |
PDepNetwork #699 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.18
S298 (cal/mol*K) = -33.45 G298 (kcal/mol) = -22.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(127); C2H2(23), S(127); CF3(45)+C2H2(23)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.918e+00 -1.738e-01 -2.095e-01 5.297e-03 / CHEB/ 4.436e+00 1.551e+00 8.019e-02 -2.831e-02 / CHEB/ -4.178e-01 3.281e-01 6.263e-02 1.031e-02 / CHEB/ -2.548e-01 1.771e-02 4.186e-03 2.322e-03 / CHEB/ -7.120e-02 -1.426e-02 -2.646e-03 -1.529e-03 / CHEB/ 1.307e-03 -8.219e-03 -4.768e-04 2.944e-04 / | |||||||||||||||||||
| 11232. | + ![]() |
⇔ | + ![]() |
PDepNetwork #262 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.34
S298 (cal/mol*K) = 11.62 G298 (kcal/mol) = -12.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #262 ! Flux pairs: CF3CCH(84), C2H2(23); H(8), CF3(45); H(8)+CF3CCH(84)(+M)=CF3(45)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.135e+01 -6.889e-01 -1.418e-01 -3.068e-03 / CHEB/ 2.421e+00 7.135e-01 1.273e-01 -1.336e-02 / CHEB/ 1.613e-01 8.948e-03 2.077e-02 1.850e-02 / CHEB/ 7.122e-04 -2.352e-02 -1.689e-02 -3.781e-03 / CHEB/ 3.975e-03 -6.393e-03 4.039e-03 -4.520e-03 / CHEB/ 7.638e-03 -8.799e-03 5.387e-03 2.515e-03 / | |||||||||||||||||||
| 11289. | + ![]() |
⇔ | ![]() |
PDepNetwork #699 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = -33.99 G298 (kcal/mol) = -22.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(220); C2H2(23), S(220); CF3(45)+C2H2(23)(+M)=S(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.812e+00 6.921e-01 -6.898e-02 3.777e-03 / CHEB/ 1.760e+00 9.321e-01 -2.412e-02 -1.121e-02 / CHEB/ -5.596e-01 3.166e-01 4.741e-02 -4.594e-03 / CHEB/ -2.501e-01 2.223e-02 2.582e-02 5.111e-03 / CHEB/ -5.307e-02 -3.388e-02 -3.593e-04 2.863e-03 / CHEB/ 1.530e-02 -1.877e-02 -4.868e-03 -5.974e-04 / | |||||||||||||||||||
| 5588. | + ![]() |
⇔ | ![]() |
PDepNetwork #324 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -36.43 G298 (kcal/mol) = -18.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #324 ! Flux pairs: O2(4), S(1606); CH2Br(453), S(1606); O2(4)+CH2Br(453)(+M)=S(1606)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.065e+01 1.390e+00 -1.395e-01 -6.203e-03 / CHEB/ -1.288e+00 5.434e-01 1.014e-01 -6.304e-03 / CHEB/ -4.942e-01 5.162e-02 2.652e-02 7.775e-03 / CHEB/ -1.194e-01 -1.119e-02 3.866e-04 1.090e-03 / CHEB/ 1.396e-03 -1.009e-02 -2.473e-03 -4.216e-04 / CHEB/ 2.460e-02 -3.907e-03 -1.329e-03 -2.613e-04 / | |||||||||||||||||||
| 4546. | + ![]() |
⇔ | ![]() |
PDepNetwork #142 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.22
S298 (cal/mol*K) = -39.61 G298 (kcal/mol) = -33.42 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #142 ! Flux pairs: CF2(43), C4HF5(943); CF3CCH(84), C4HF5(943); CF2(43)+CF3CCH(84)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 6.654e-01 -7.693e-02 8.807e-04 / CHEB/ -1.540e+00 9.093e-01 -4.291e-02 -1.603e-02 / CHEB/ -6.811e-01 3.168e-01 3.776e-02 -8.907e-03 / CHEB/ -2.072e-01 2.330e-02 2.577e-02 3.165e-03 / CHEB/ -2.558e-02 -3.124e-02 1.342e-03 2.826e-03 / CHEB/ 7.528e-03 -1.233e-02 -3.695e-03 -5.308e-04 / | |||||||||||||||||||
| 8353. | ![]() |
⇔ | ![]() |
PDepNetwork #509 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.55
S298 (cal/mol*K) = -17.48 G298 (kcal/mol) = -38.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), C4HF5(943); S(1397)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.669e+00 2.488e+00 -3.163e-01 -3.125e-02 / CHEB/ 2.505e+00 9.689e-01 1.492e-01 -1.106e-02 / CHEB/ -8.970e-01 2.040e-01 3.162e-02 2.134e-03 / CHEB/ -1.816e-01 2.679e-02 -7.128e-03 -4.098e-03 / CHEB/ -2.600e-02 2.987e-02 -3.165e-03 -4.207e-03 / CHEB/ -2.118e-02 2.818e-02 6.083e-03 -1.395e-03 / | |||||||||||||||||||
| 11409. | + ![]() |
⇔ | ![]() |
PDepNetwork #58 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.99
S298 (cal/mol*K) = -41.04 G298 (kcal/mol) = -51.76 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #58 ! Flux pairs: O2(4), S(3387); CF2(43), S(3387); O2(4)+CF2(43)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.014e-01 1.889e+00 -5.426e-02 -1.522e-02 / CHEB/ 7.599e+00 -1.952e-01 -9.265e-02 -2.382e-02 / CHEB/ 4.443e-01 -1.317e-01 -5.604e-02 -9.316e-03 / CHEB/ 5.712e-02 -6.379e-02 -1.890e-02 3.684e-03 / CHEB/ -1.703e-02 -1.423e-02 5.554e-03 9.986e-03 / CHEB/ -2.964e-02 1.098e-02 1.517e-02 1.005e-02 / | |||||||||||||||||||
| 11797. | + ![]() |
⇔ | ![]() |
PDepNetwork #58 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.30
S298 (cal/mol*K) = -35.53 G298 (kcal/mol) = -28.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #58 ! Flux pairs: O2(4), S(3509); CF2(43), S(3509); O2(4)+CF2(43)(+M)=S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.338e+00 1.899e+00 -5.055e-02 -1.494e-02 / CHEB/ 8.033e+00 -1.770e-01 -8.589e-02 -2.342e-02 / CHEB/ 3.535e-01 -1.170e-01 -5.096e-02 -9.320e-03 / CHEB/ -1.990e-02 -5.345e-02 -1.577e-02 3.315e-03 / CHEB/ -6.358e-02 -7.829e-03 7.070e-03 9.459e-03 / CHEB/ -7.441e-02 1.446e-02 1.568e-02 9.569e-03 / | |||||||||||||||||||
| 11827. | ![]() |
⇔ | ![]() |
PDepNetwork #724 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.69
S298 (cal/mol*K) = -5.51 G298 (kcal/mol) = -23.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #724 ! Flux pairs: S(3509), S(3387); S(3509)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.572e+00 2.029e+00 -1.211e-02 1.793e-03 / CHEB/ -2.269e-01 5.307e-02 -2.219e-02 3.451e-03 / CHEB/ -3.141e-01 3.913e-02 -1.705e-02 3.046e-03 / CHEB/ -9.757e-02 2.298e-02 -1.089e-02 2.446e-03 / CHEB/ -8.157e-03 1.014e-02 -5.676e-03 1.768e-03 / CHEB/ -6.604e-03 2.744e-03 -2.324e-03 1.134e-03 / | |||||||||||||||||||
| 11861. | + ![]() |
⇔ | + ![]() |
PDepNetwork #726 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 24.69
S298 (cal/mol*K) = 5.51 G298 (kcal/mol) = 23.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #726 ! Flux pairs: S(3387), S(3509); O2(4), O2(4); O2(4)+S(3387)(+M)=O2(4)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.912e+00 -7.125e-05 -4.959e-05 -2.754e-05 / CHEB/ 1.765e+01 6.628e-05 4.613e-05 2.561e-05 / CHEB/ 1.558e-01 2.033e-06 1.415e-06 7.861e-07 / CHEB/ 4.709e-02 -1.031e-05 -7.177e-06 -3.985e-06 / CHEB/ 1.484e-02 -2.002e-08 -1.407e-08 -7.938e-09 / CHEB/ 6.278e-03 3.290e-06 2.290e-06 1.271e-06 / | |||||||||||||||||||
| 4952. | + ![]() |
⇔ | + ![]() |
halocarbene_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48 G298 (kcal/mol) = -91.11 |
|||||||||||||||||||
| ! Template reaction: halocarbene_recombination ! Flux pairs: CF2(43), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R HO2(13)+CF2(43)=OH(2)+CF2O(49) 1.288270e+11 0.469 0.000 | |||||||||||||||||||
| 11410. | + ![]() |
⇔ | + ![]() |
PDepNetwork #58 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.40
S298 (cal/mol*K) = -6.22 G298 (kcal/mol) = -37.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #58 ! Flux pairs: CF2(43), CF2O(49); O2(4), O(9); O2(4)+CF2(43)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.515e+00 -8.287e-02 -4.340e-02 -1.426e-02 / CHEB/ 5.596e+00 -1.424e-01 -7.263e-02 -2.234e-02 / CHEB/ -7.774e-02 -8.788e-02 -4.032e-02 -8.870e-03 / CHEB/ -1.609e-01 -3.133e-02 -8.303e-03 3.155e-03 / CHEB/ -1.289e-01 7.480e-03 1.171e-02 8.959e-03 / CHEB/ -8.156e-02 2.416e-02 1.826e-02 9.025e-03 / | |||||||||||||||||||
| 17190. | + ![]() |
⇔ | ![]() |
PDepNetwork #1061 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -34.83 G298 (kcal/mol) = -14.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1061 ! Flux pairs: O(9), S(3387); CF2O(49), S(3387); O(9)+CF2O(49)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.957e+00 8.536e-01 -2.117e-01 5.600e-03 / CHEB/ 3.575e+00 -2.774e-01 8.738e-04 1.249e-02 / CHEB/ -5.838e-01 -4.697e-02 -2.076e-03 1.343e-02 / CHEB/ -1.490e-01 -3.149e-02 7.531e-03 3.109e-03 / CHEB/ -2.926e-02 -1.701e-02 3.380e-03 1.811e-03 / CHEB/ 2.083e-03 -6.046e-03 2.753e-03 2.595e-03 / | |||||||||||||||||||
| 11829. | ![]() |
⇔ | + ![]() |
PDepNetwork #724 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 29.32 G298 (kcal/mol) = -8.84 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #724 ! Flux pairs: S(3509), O(9); S(3509), CF2O(49); S(3509)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.335e+00 9.734e-01 -2.194e-01 -8.298e-04 / CHEB/ 3.770e+00 -2.097e-01 -2.272e-02 1.054e-02 / CHEB/ -6.642e-01 -4.675e-02 -1.093e-02 1.503e-02 / CHEB/ -2.059e-01 -4.193e-02 5.342e-03 6.090e-03 / CHEB/ -5.685e-02 -2.509e-02 5.041e-03 4.338e-03 / CHEB/ -3.234e-02 -9.669e-03 5.528e-03 3.611e-03 / | |||||||||||||||||||
| 12111. | + ![]() |
⇔ | + ![]() |
PDepNetwork #736 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #736 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.998e+01 -1.811e-02 -1.246e-02 -6.788e-03 / CHEB/ 2.631e+01 1.540e-02 1.054e-02 5.694e-03 / CHEB/ 1.901e-01 5.656e-04 4.261e-04 2.660e-04 / CHEB/ 2.023e-02 2.195e-04 1.529e-04 8.500e-05 / CHEB/ -4.771e-03 3.841e-05 2.724e-05 1.558e-05 / CHEB/ -5.802e-03 -2.250e-05 -1.533e-05 -8.202e-06 / DUPLICATE | |||||||||||||||||||
| 12149. | + ![]() |
⇔ | + ![]() |
PDepNetwork #735 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #735 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.929e+01 -1.729e-02 -1.187e-02 -6.446e-03 / CHEB/ 2.498e+01 1.896e-02 1.297e-02 7.000e-03 / CHEB/ 8.373e-02 -1.138e-03 -7.284e-04 -3.465e-04 / CHEB/ 1.794e-02 -8.073e-04 -5.611e-04 -3.108e-04 / CHEB/ 1.656e-02 -3.059e-04 -2.137e-04 -1.194e-04 / CHEB/ 1.087e-02 -4.404e-05 -3.141e-05 -1.812e-05 / DUPLICATE | |||||||||||||||||||
| 12185. | + ![]() |
⇔ | + ![]() |
PDepNetwork #734 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #734 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -2.171e-02 -1.492e-02 -8.112e-03 / CHEB/ 2.609e+01 1.581e-02 1.080e-02 5.802e-03 / CHEB/ 2.825e-01 1.294e-03 9.281e-04 5.401e-04 / CHEB/ 3.700e-02 8.102e-04 5.612e-04 3.090e-04 / CHEB/ -8.562e-03 3.552e-04 2.473e-04 1.373e-04 / CHEB/ -1.277e-02 1.115e-04 7.818e-05 4.390e-05 / DUPLICATE | |||||||||||||||||||
| 12186. | + ![]() |
⇔ | + ![]() |
PDepNetwork #734 | |||||||||||||||
|
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| H298 (kcal/mol) = 130.03
S298 (cal/mol*K) = 10.40 G298 (kcal/mol) = 126.93 |
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| ! PDep reaction: PDepNetwork #734 ! Flux pairs: 2-BTP(1), S(200); CF2O(49), CF2(43); CF2O(49)+2-BTP(1)(+M)=CF2(43)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.893e+01 -1.664e-02 -1.147e-02 -6.258e-03 / CHEB/ 4.225e+01 1.400e-02 9.598e-03 5.198e-03 / CHEB/ 8.802e-03 6.938e-04 5.081e-04 3.051e-04 / CHEB/ -2.618e-02 2.787e-04 1.938e-04 1.074e-04 / CHEB/ -1.939e-02 -7.762e-06 -4.308e-06 -1.394e-06 / CHEB/ -1.072e-02 -4.451e-05 -3.063e-05 -1.669e-05 / | |||||||||||||||||||
| 12219. | + ![]() |
⇔ | + ![]() |
PDepNetwork #733 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #733 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.640e+01 -2.174e-02 -1.490e-02 -8.058e-03 / CHEB/ 2.344e+01 2.273e-02 1.551e-02 8.332e-03 / CHEB/ -5.052e-02 7.486e-04 5.831e-04 3.801e-04 / CHEB/ -5.531e-02 -1.120e-03 -7.672e-04 -4.147e-04 / CHEB/ -4.592e-03 -8.456e-04 -5.861e-04 -3.232e-04 / CHEB/ 9.814e-03 -2.302e-04 -1.619e-04 -9.140e-05 / DUPLICATE | |||||||||||||||||||
| 12245. | + ![]() |
⇔ | + ![]() |
PDepNetwork #744 | |||||||||||||||
|
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| H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = 74.05 |
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| ! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), S(3387); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.263e+01 -2.662e-04 -1.853e-04 -1.029e-04 / CHEB/ 3.462e+01 -9.866e-05 -6.866e-05 -3.811e-05 / CHEB/ 3.546e-01 -3.452e-05 -2.402e-05 -1.333e-05 / CHEB/ 1.123e-01 -1.139e-05 -7.927e-06 -4.399e-06 / CHEB/ 4.032e-02 -4.329e-06 -3.012e-06 -1.671e-06 / CHEB/ 1.671e-02 -1.796e-06 -1.250e-06 -6.935e-07 / DUPLICATE | |||||||||||||||||||
| 12246. | + ![]() |
⇔ | + ![]() |
PDepNetwork #744 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.170e+01 -3.132e-04 -2.180e-04 -1.210e-04 / CHEB/ 2.637e+01 -1.170e-04 -8.144e-05 -4.520e-05 / CHEB/ -1.662e-02 -4.827e-05 -3.359e-05 -1.864e-05 / CHEB/ -2.306e-02 -7.033e-06 -4.892e-06 -2.713e-06 / CHEB/ -1.037e-02 3.245e-07 2.265e-07 1.264e-07 / CHEB/ -2.707e-03 1.383e-08 9.747e-09 5.524e-09 / DUPLICATE | |||||||||||||||||||
| 12261. | + ![]() |
⇔ | + ![]() |
PDepNetwork #743 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -1.36 G298 (kcal/mol) = 97.10 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), S(3509); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.681e+01 -3.744e-03 -2.601e-03 -1.439e-03 / CHEB/ 3.189e+01 1.086e-03 7.535e-04 4.165e-04 / CHEB/ 1.977e-01 7.339e-04 5.092e-04 2.812e-04 / CHEB/ 5.598e-02 1.580e-04 1.098e-04 6.074e-05 / CHEB/ 1.627e-02 2.736e-05 1.909e-05 1.063e-05 / CHEB/ 5.735e-03 -1.096e-06 -7.155e-07 -3.537e-07 / | |||||||||||||||||||
| 12262. | + ![]() |
⇔ | + ![]() |
PDepNetwork #743 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = 74.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), S(3387); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.894e+01 -2.005e-02 -1.379e-02 -7.508e-03 / CHEB/ 2.412e+01 1.509e-02 1.032e-02 5.560e-03 / CHEB/ 2.556e-01 1.031e-03 7.422e-04 4.343e-04 / CHEB/ 6.803e-02 2.123e-04 1.493e-04 8.441e-05 / CHEB/ 2.065e-02 1.032e-06 1.439e-06 1.458e-06 / CHEB/ 7.990e-03 -2.677e-05 -1.840e-05 -9.994e-06 / DUPLICATE | |||||||||||||||||||
| 12263. | + ![]() |
⇔ | + ![]() |
PDepNetwork #743 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.984e+00 -2.404e-02 -1.651e-02 -8.964e-03 / CHEB/ 1.301e+01 1.577e-02 1.073e-02 5.743e-03 / CHEB/ 3.328e-01 5.026e-04 3.851e-04 2.457e-04 / CHEB/ 9.707e-02 3.814e-04 2.633e-04 1.443e-04 / CHEB/ 2.852e-02 2.032e-04 1.410e-04 7.794e-05 / CHEB/ 7.034e-03 1.089e-04 7.563e-05 4.184e-05 / DUPLICATE | |||||||||||||||||||
| 12676. | + ![]() |
⇔ | + ![]() |
PDepNetwork #775 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 83.42
S298 (cal/mol*K) = 10.42 G298 (kcal/mol) = 80.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #775 ! Flux pairs: C2H2(23), C2H2O(625); CF2O(49), CF2(43); CF2O(49)+C2H2(23)(+M)=CF2(43)+C2H2O(625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.418e+01 -1.712e-02 -1.180e-02 -6.446e-03 / CHEB/ 3.067e+01 1.213e-02 8.315e-03 4.501e-03 / CHEB/ -2.342e-02 1.016e-03 7.222e-04 4.149e-04 / CHEB/ -4.594e-02 5.836e-04 4.048e-04 2.235e-04 / CHEB/ -3.607e-02 2.372e-04 1.652e-04 9.182e-05 / CHEB/ -2.181e-02 7.159e-05 5.010e-05 2.807e-05 / | |||||||||||||||||||
| 8899. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -33.01 G298 (kcal/mol) = -3.73 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(445), S(2577); O2(4), S(2577); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N- ! Sp-5R!H-4R!H_N-Sp-4R!H-2C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(445)=S(2577) 8.270000e+03 2.525 3.614 | |||||||||||||||||||
| 10035. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -5.31 G298 (kcal/mol) = -8.28 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2577), S(2583); ! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(2577)=S(2583) 6.013036e+12 -0.372 16.645 | |||||||||||||||||||
| 13159. | + ![]() |
⇔ | + ![]() |
PDepNetwork #801 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 158.64
S298 (cal/mol*K) = 4.86 G298 (kcal/mol) = 157.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #801 ! Flux pairs: CF2O(49), S(3509); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.279e+01 -4.629e-04 -3.222e-04 -1.788e-04 / CHEB/ 5.201e+01 -4.411e-05 -3.069e-05 -1.703e-05 / CHEB/ 2.126e-01 -4.728e-06 -3.289e-06 -1.825e-06 / CHEB/ 5.392e-02 3.758e-07 2.616e-07 1.453e-07 / CHEB/ 1.502e-02 6.967e-07 4.847e-07 2.689e-07 / CHEB/ 4.574e-03 4.769e-07 3.318e-07 1.841e-07 / | |||||||||||||||||||
| 13546. | + ![]() |
⇔ | ![]() |
PDepNetwork #811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.17
S298 (cal/mol*K) = -40.05 G298 (kcal/mol) = -18.24 |
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| ! PDep reaction: PDepNetwork #811 ! Flux pairs: HBR(92), S(1503); S(2262), S(1503); HBR(92)+S(2262)(+M)=S(1503)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.613e+00 5.121e-01 -7.122e-02 4.975e-03 / CHEB/ 1.553e+01 8.268e-01 -8.047e-02 -4.774e-03 / CHEB/ -7.865e-01 4.404e-01 1.065e-02 -1.549e-02 / CHEB/ -4.184e-01 1.280e-01 4.591e-02 -7.931e-03 / CHEB/ -1.689e-01 -1.979e-02 3.037e-02 3.046e-03 / CHEB/ -4.063e-02 -5.010e-02 5.171e-03 5.807e-03 / | |||||||||||||||||||
| 8284. | + ![]() |
⇔ | + ![]() |
PDepNetwork #147 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 5.16
S298 (cal/mol*K) = -4.66 G298 (kcal/mol) = 6.55 |
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| ! PDep reaction: PDepNetwork #147 ! Flux pairs: CF3CCH(84), S(2262); CH3(19), H(8); CH3(19)+CF3CCH(84)(+M)=H(8)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.101e+00 -1.035e+00 -9.397e-02 5.908e-03 / CHEB/ 4.480e+00 1.088e+00 2.078e-02 -1.975e-02 / CHEB/ 1.700e-02 1.315e-01 9.287e-02 2.652e-03 / CHEB/ -8.125e-02 -1.396e-01 1.202e-02 1.447e-02 / CHEB/ 1.759e-03 -7.338e-02 -2.632e-02 1.869e-03 / CHEB/ 2.289e-02 1.228e-03 -1.328e-02 -4.581e-03 / | |||||||||||||||||||
| 13547. | + ![]() |
⇔ | + ![]() |
PDepNetwork #811 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -0.25 G298 (kcal/mol) = 72.86 |
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| ! PDep reaction: PDepNetwork #811 ! Flux pairs: S(2262), S(130); HBR(92), CH3(19); HBR(92)+S(2262)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.050e+01 -7.219e-01 -1.953e-01 7.744e-03 / CHEB/ 2.409e+01 7.845e-01 1.587e-01 -3.762e-02 / CHEB/ -1.038e-01 5.163e-02 7.832e-02 2.717e-02 / CHEB/ -1.734e-01 -8.485e-02 -1.540e-02 1.376e-02 / CHEB/ -8.607e-02 -4.215e-02 -2.606e-02 -5.430e-03 / CHEB/ -2.796e-02 -2.126e-03 -8.019e-03 -6.651e-03 / | |||||||||||||||||||
| 13562. | + ![]() |
⇔ | + ![]() |
PDepNetwork #813 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #813 ! Flux pairs: S(2262), S(2262); O2(157), O2(4); O2(157)+S(2262)(+M)=O2(4)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.671e+00 -1.916e-02 -1.315e-02 -7.136e-03 / CHEB/ 3.700e+00 2.021e-02 1.382e-02 7.450e-03 / CHEB/ -1.133e-02 7.185e-05 1.078e-04 1.124e-04 / CHEB/ -3.846e-02 -8.348e-04 -5.746e-04 -3.131e-04 / CHEB/ -1.459e-02 -5.103e-04 -3.549e-04 -1.967e-04 / CHEB/ -3.140e-03 -1.463e-04 -1.029e-04 -5.805e-05 / DUPLICATE | |||||||||||||||||||
| 13625. | + ![]() |
⇔ | + ![]() |
PDepNetwork #812 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #812 ! Flux pairs: S(2262), S(2262); O2(157), O2(4); O2(157)+S(2262)(+M)=O2(4)+S(2262)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.971e+00 -6.315e-03 -4.351e-03 -2.376e-03 / CHEB/ 5.042e+00 7.882e-03 5.420e-03 2.949e-03 / CHEB/ -1.408e-01 -1.807e-03 -1.233e-03 -6.622e-04 / CHEB/ 1.590e-02 -3.467e-04 -2.432e-04 -1.367e-04 / CHEB/ 1.285e-02 3.495e-05 2.329e-05 1.198e-05 / CHEB/ 8.373e-04 5.774e-05 3.993e-05 2.193e-05 / DUPLICATE | |||||||||||||||||||
| 14835. | + ![]() |
⇔ | + ![]() |
PDepNetwork #777 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = 3.86 G298 (kcal/mol) = 105.28 |
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| ! PDep reaction: PDepNetwork #777 ! Flux pairs: CF2O(49), CF3(45); HF(38), OH(2); HF(38)+CF2O(49)(+M)=OH(2)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.868e+01 -5.626e-02 -3.772e-02 -1.963e-02 / CHEB/ 3.420e+01 4.761e-02 3.147e-02 1.596e-02 / CHEB/ 1.707e-02 6.656e-03 4.735e-03 2.719e-03 / CHEB/ -6.539e-03 -1.323e-03 -7.983e-04 -3.319e-04 / CHEB/ -8.655e-03 -1.600e-03 -1.083e-03 -5.727e-04 / CHEB/ -6.383e-03 -8.901e-04 -6.194e-04 -3.436e-04 / | |||||||||||||||||||
| 2385. | ![]() |
⇔ | ![]() |
PDepNetwork #110 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.15
S298 (cal/mol*K) = 0.49 G298 (kcal/mol) = -4.29 |
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| ! PDep reaction: PDepNetwork #110 ! Flux pairs: S(127), S(825); S(127)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.036e+00 4.740e-01 -6.466e-02 2.481e-03 / CHEB/ 1.270e+01 7.634e-01 -7.507e-02 -6.043e-03 / CHEB/ -7.069e-01 4.190e-01 -2.235e-03 -1.097e-02 / CHEB/ -3.514e-01 1.525e-01 2.366e-02 -4.245e-03 / CHEB/ -1.413e-01 2.570e-02 1.519e-02 1.698e-03 / CHEB/ -4.056e-02 -9.533e-03 2.535e-03 2.112e-03 / | |||||||||||||||||||
| 4565. | + ![]() |
⇔ | ![]() |
PDepNetwork #263 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.67
S298 (cal/mol*K) = -21.34 G298 (kcal/mol) = -39.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #263 ! Flux pairs: H(8), S(825); CF3CCH(84), S(825); H(8)+CF3CCH(84)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.089e+01 -7.945e-01 -1.673e-01 8.189e-03 / CHEB/ 1.904e+00 1.572e+00 -8.846e-02 -2.709e-02 / CHEB/ -4.422e-01 5.582e-01 5.393e-02 -1.314e-02 / CHEB/ -3.392e-01 8.835e-02 3.458e-02 4.100e-03 / CHEB/ -1.316e-01 -2.558e-02 3.262e-03 2.504e-03 / CHEB/ -2.771e-02 -2.739e-02 -3.581e-03 -5.938e-04 / | |||||||||||||||||||
| 11288. | ![]() |
⇔ | ![]() |
PDepNetwork #697 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.60
S298 (cal/mol*K) = 1.03 G298 (kcal/mol) = -3.91 |
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| ! PDep reaction: PDepNetwork #697 ! Flux pairs: S(220), S(825); S(220)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.239e+00 -2.940e-02 -2.478e-01 6.427e-03 / CHEB/ 1.419e+01 1.650e+00 5.583e-02 -2.603e-02 / CHEB/ -7.369e-01 4.009e-01 4.751e-02 8.411e-03 / CHEB/ -3.855e-01 6.050e-02 3.294e-03 -9.395e-04 / CHEB/ -1.247e-01 1.095e-04 7.698e-04 -2.891e-03 / CHEB/ -2.567e-02 -6.538e-03 1.992e-03 -3.587e-05 / | |||||||||||||||||||
| 11302. | + ![]() |
⇔ | ![]() |
PDepNetwork #699 | |||||||||||||||
|
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| H298 (kcal/mol) = -36.33
S298 (cal/mol*K) = -32.96 G298 (kcal/mol) = -26.50 |
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| ! PDep reaction: PDepNetwork #699 ! Flux pairs: CF3(45), S(825); C2H2(23), S(825); CF3(45)+C2H2(23)(+M)=S(825)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.560e+00 -1.259e+00 -2.873e-01 -6.586e-03 / CHEB/ 5.871e+00 2.045e+00 6.895e-02 -1.694e-02 / CHEB/ -3.281e-01 4.453e-01 3.751e-02 2.201e-03 / CHEB/ -2.928e-01 6.661e-02 8.334e-03 -4.737e-03 / CHEB/ -1.089e-01 -7.885e-03 5.105e-03 -1.623e-04 / CHEB/ -2.338e-02 -1.825e-02 4.709e-04 1.226e-03 / | |||||||||||||||||||
| 5808. | + ![]() |
⇔ | ![]() |
PDepNetwork #167 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.53
S298 (cal/mol*K) = -27.46 G298 (kcal/mol) = -9.35 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #167 ! Flux pairs: CF3O2(404), S(1097); 2-BTP(1), S(1097); CF3O2(404)+2-BTP(1)(+M)=S(1097)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.846e+00 7.196e-01 -1.654e-01 8.260e-03 / CHEB/ 1.228e+00 8.411e-01 -8.003e-02 -4.133e-02 / CHEB/ -7.133e-02 2.352e-01 7.825e-02 -2.965e-02 / CHEB/ -7.527e-02 6.167e-02 5.462e-02 2.201e-03 / CHEB/ -6.450e-02 3.273e-02 1.902e-02 8.065e-03 / CHEB/ -2.755e-02 -2.514e-03 9.038e-03 6.620e-03 / | |||||||||||||||||||
| 15258. | ![]() |
⇔ | + ![]() |
PDepNetwork #940 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 73.68
S298 (cal/mol*K) = 39.66 G298 (kcal/mol) = 61.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O2(404); S(1097), S(164); S(1097)(+M)=CF3O2(404)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.514e+01 1.684e+00 -1.772e-01 -6.269e-02 / CHEB/ 2.260e+01 1.635e-01 7.941e-02 1.655e-02 / CHEB/ -3.619e-01 9.766e-03 1.284e-02 1.108e-02 / CHEB/ -3.033e-01 6.182e-02 3.094e-02 7.616e-03 / CHEB/ -1.899e-01 4.268e-02 2.277e-02 6.784e-03 / CHEB/ -6.330e-02 1.249e-03 2.340e-03 2.424e-03 / | |||||||||||||||||||
| 5547. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.49
S298 (cal/mol*K) = 11.38 G298 (kcal/mol) = -30.88 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: H(8), HF(38); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F H(8)+FCBr(1603)=HF(38)+CH2Br(453) 1.575380e-09 6.622 19.232 | |||||||||||||||||||
| 5871. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = 0.76 G298 (kcal/mol) = -10.36 |
|||||||||||||||||||
| ! Template reaction: F_Abstraction ! Flux pairs: S(129), S(125); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 FCBr(1603)+S(129)=CH2Br(453)+S(125) 8.676880e-02 4.024 35.787 | |||||||||||||||||||
| 7250. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.31
S298 (cal/mol*K) = -13.07 G298 (kcal/mol) = -35.41 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(140)=FCBr(1603)+S(835) 5.748540e+15 -0.546 2.870 | |||||||||||||||||||
| 15441. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.44
S298 (cal/mol*K) = -12.31 G298 (kcal/mol) = -45.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(140)=S(125)+S(835) 5.748540e+15 -0.546 1.326 | |||||||||||||||||||
| 15544. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.79
S298 (cal/mol*K) = -1.69 G298 (kcal/mol) = -66.29 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=HF(38)+S(835) 4.230000e+21 -2.400 2.816 | |||||||||||||||||||
| 15961. | + ![]() |
⇔ | + ![]() |
PDepNetwork #967 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #967 ! Flux pairs: S(835), S(835); O2(157), O2(4); O2(157)+S(835)(+M)=O2(4)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.073e+01 -2.025e-03 -1.408e-03 -7.807e-04 / CHEB/ 9.880e-01 -2.037e-04 -1.415e-04 -7.833e-05 / CHEB/ 2.391e-01 -4.875e-04 -3.387e-04 -1.874e-04 / CHEB/ 3.398e-02 1.689e-05 1.176e-05 6.534e-06 / CHEB/ -1.095e-02 9.667e-05 6.719e-05 3.722e-05 / CHEB/ -1.482e-02 1.035e-04 7.187e-05 3.977e-05 / DUPLICATE | |||||||||||||||||||
| 16917. | + ![]() |
⇔ | + ![]() |
PDepNetwork #966 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #966 ! Flux pairs: S(835), S(835); O2(157), O2(4); O2(157)+S(835)(+M)=O2(4)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.103e+01 -2.544e-01 -1.423e-01 -5.050e-02 / CHEB/ 1.160e+00 1.984e-01 1.027e-01 2.816e-02 / CHEB/ 2.383e-02 4.709e-02 2.623e-02 9.295e-03 / CHEB/ -5.049e-02 -2.979e-02 -1.133e-02 8.491e-04 / CHEB/ -2.763e-02 -3.507e-04 -9.934e-04 -9.389e-04 / CHEB/ -2.021e-02 4.834e-03 1.783e-03 -1.481e-04 / DUPLICATE | |||||||||||||||||||
| 17084. | ![]() |
⇔ | ![]() |
PDepNetwork #1048 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -58.27
S298 (cal/mol*K) = -10.35 G298 (kcal/mol) = -55.19 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), S(835); S(4530)(+M)=S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.905e+00 2.134e+00 -1.255e-01 -3.601e-02 / CHEB/ 6.448e-01 5.931e-01 -5.785e-04 3.118e-02 / CHEB/ -6.242e-01 3.402e-01 -3.696e-02 -1.067e-03 / CHEB/ -3.330e-01 1.829e-01 -1.148e-02 -8.334e-03 / CHEB/ -1.590e-01 6.964e-02 7.170e-03 -5.748e-03 / CHEB/ -6.581e-02 7.778e-03 1.094e-02 -1.162e-03 / | |||||||||||||||||||
| 17253. | ![]() |
⇔ | + ![]() |
PDepNetwork #1074 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = 31.00 G298 (kcal/mol) = -2.63 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1074 ! Flux pairs: S(1392), CF2(43); S(1392), CF3CCH(84); S(1392)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.306e+00 1.411e+00 -1.735e-01 -4.271e-03 / CHEB/ 1.765e+00 7.139e-01 1.702e-01 -1.932e-02 / CHEB/ -4.482e-01 -5.944e-02 3.700e-02 2.734e-02 / CHEB/ -2.001e-01 -8.126e-02 -3.242e-02 1.245e-03 / CHEB/ -7.601e-02 -7.295e-03 -1.348e-02 -7.556e-03 / CHEB/ -7.723e-03 1.263e-02 3.537e-03 -1.829e-03 / | |||||||||||||||||||
| 11754. | ![]() |
⇔ | ![]() |
PDepNetwork #509 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -8.87 G298 (kcal/mol) = -2.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #509 ! Flux pairs: S(1397), S(1392); S(1397)(+M)=S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.938e+00 2.764e+00 -2.891e-01 -3.789e-02 / CHEB/ 3.694e+00 1.066e+00 1.750e-01 -8.524e-03 / CHEB/ -4.829e-01 9.778e-02 2.460e-02 2.840e-03 / CHEB/ -7.279e-02 -6.317e-02 -1.148e-02 -3.450e-03 / CHEB/ -4.692e-02 -1.702e-02 -1.767e-03 -1.744e-03 / CHEB/ -3.147e-02 5.276e-03 6.022e-03 1.131e-03 / | |||||||||||||||||||
| 17200. | ![]() |
⇔ | ![]() |
PDepNetwork #1074 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -38.62
S298 (cal/mol*K) = -8.61 G298 (kcal/mol) = -36.05 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1074 ! Flux pairs: S(1392), C4HF5(943); S(1392)(+M)=C4HF5(943)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.643e+00 2.836e+00 -1.215e-01 1.021e-02 / CHEB/ -1.891e+00 9.868e-01 5.377e-03 -2.384e-02 / CHEB/ -8.600e-01 2.369e-01 7.758e-02 -8.075e-03 / CHEB/ -2.396e-01 -4.456e-02 3.208e-02 1.035e-02 / CHEB/ -5.796e-02 -5.288e-02 -5.198e-03 5.965e-03 / CHEB/ 1.420e-03 -9.728e-03 -8.504e-03 -7.705e-04 / | |||||||||||||||||||
| 12382. | + ![]() |
⇔ | + ![]() |
PDepNetwork #745 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 151.93
S298 (cal/mol*K) = 3.17 G298 (kcal/mol) = 150.99 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #745 ! Flux pairs: CF3CCH(84), S(1392); CF2O(49), O(9); CF2O(49)+CF3CCH(84)(+M)=O(9)+S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.951e+01 -8.095e-03 -5.603e-03 -3.082e-03 / CHEB/ 4.884e+01 7.403e-03 5.118e-03 2.811e-03 / CHEB/ -2.400e-01 2.111e-03 1.463e-03 8.061e-04 / CHEB/ -7.817e-02 -1.392e-03 -9.575e-04 -5.210e-04 / CHEB/ -4.638e-02 -1.559e-04 -1.100e-04 -6.248e-05 / CHEB/ -1.801e-02 2.718e-05 1.757e-05 8.516e-06 / | |||||||||||||||||||
| 16981. | ![]() |
⇔ | ![]() |
PDepNetwork #958 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 1.58 G298 (kcal/mol) = -2.02 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #958 ! Flux pairs: S(835), S(5015); S(835)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.235e+01 3.301e-01 -1.359e-01 -3.183e-02 / CHEB/ 2.076e+01 8.820e-01 -3.184e-02 2.800e-02 / CHEB/ -5.370e-01 5.095e-01 -3.706e-02 -7.745e-03 / CHEB/ -4.156e-01 2.423e-01 5.979e-03 -1.220e-02 / CHEB/ -2.151e-01 7.074e-02 2.130e-02 -5.301e-03 / CHEB/ -8.329e-02 -4.785e-03 1.470e-02 1.471e-03 / | |||||||||||||||||||
| 17085. | ![]() |
⇔ | ![]() |
PDepNetwork #1048 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.83
S298 (cal/mol*K) = -8.77 G298 (kcal/mol) = -57.21 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), S(5015); S(4530)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.961e+00 2.100e+00 -1.266e-01 -3.597e-02 / CHEB/ 7.459e-01 5.358e-01 -5.162e-03 3.148e-02 / CHEB/ -5.495e-01 3.088e-01 -4.560e-02 -6.911e-04 / CHEB/ -2.895e-01 1.772e-01 -2.097e-02 -8.756e-03 / CHEB/ -1.410e-01 7.905e-02 1.476e-03 -7.376e-03 / CHEB/ -6.327e-02 2.049e-02 1.086e-02 -3.374e-03 / | |||||||||||||||||||
| 17778. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1083 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1083 ! Flux pairs: S(5015), S(5015); O2(157), O2(4); O2(157)+S(5015)(+M)=O2(4)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.011e+00 -1.324e-03 -9.207e-04 -5.106e-04 / CHEB/ 2.265e+00 -3.754e-04 -2.610e-04 -1.447e-04 / CHEB/ 2.350e-01 -3.409e-04 -2.369e-04 -1.312e-04 / CHEB/ 3.018e-02 2.483e-05 1.726e-05 9.567e-06 / CHEB/ -1.112e-02 8.935e-05 6.211e-05 3.441e-05 / CHEB/ -1.382e-02 8.174e-05 5.680e-05 3.145e-05 / DUPLICATE | |||||||||||||||||||
| 17817. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1082 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1082 ! Flux pairs: S(5015), S(5015); O2(157), O2(4); O2(157)+S(5015)(+M)=O2(4)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.475e+00 -2.341e-02 -1.608e-02 -8.728e-03 / CHEB/ 3.071e+00 1.637e-02 1.115e-02 5.974e-03 / CHEB/ 2.532e-01 8.588e-04 6.321e-04 3.822e-04 / CHEB/ 5.996e-02 5.882e-04 4.069e-04 2.236e-04 / CHEB/ 9.071e-03 3.050e-04 2.119e-04 1.173e-04 / CHEB/ -3.379e-03 1.482e-04 1.031e-04 5.723e-05 / DUPLICATE | |||||||||||||||||||
| 2190. | + ![]() |
⇔ | + ![]() |
PDepNetwork #33 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -4.05 G298 (kcal/mol) = 21.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #33 ! Flux pairs: CF3(45), CF3O(48); O2(4), O(9); O2(4)+CF3(45)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.123e+00 -5.961e-02 -3.957e-02 -2.024e-02 / CHEB/ 7.154e+00 5.802e-02 3.806e-02 1.904e-02 / CHEB/ 1.649e-01 5.351e-03 3.897e-03 2.316e-03 / CHEB/ 3.758e-02 -4.389e-03 -2.817e-03 -1.349e-03 / CHEB/ 1.360e-03 -2.827e-03 -1.914e-03 -1.014e-03 / CHEB/ -5.670e-03 -4.957e-04 -3.768e-04 -2.376e-04 / | |||||||||||||||||||
| 3297. | ![]() |
⇔ | + ![]() |
PDepNetwork #165 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.07
S298 (cal/mol*K) = 32.43 G298 (kcal/mol) = 51.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #165 ! Flux pairs: CF3O2(404), O(9); CF3O2(404), CF3O(48); CF3O2(404)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.186e+01 1.936e+00 -4.272e-02 -2.180e-02 / CHEB/ 1.887e+01 5.827e-02 3.812e-02 1.897e-02 / CHEB/ -2.960e-01 8.264e-03 5.796e-03 3.254e-03 / CHEB/ -8.083e-02 -3.433e-03 -2.148e-03 -9.757e-04 / CHEB/ 3.483e-03 -3.218e-03 -2.148e-03 -1.109e-03 / CHEB/ 2.118e-02 -9.712e-04 -6.925e-04 -3.989e-04 / | |||||||||||||||||||
| 5814. | + ![]() |
⇔ | + ![]() |
PDepNetwork #167 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.11
S298 (cal/mol*K) = -1.64 G298 (kcal/mol) = -24.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(161); CF3O2(404), CF3O(48); CF3O2(404)+2-BTP(1)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.340e+00 -1.140e+00 -1.948e-01 7.005e-03 / CHEB/ 2.971e+00 8.358e-01 -3.750e-02 -5.385e-02 / CHEB/ 1.545e-01 1.387e-01 1.034e-01 -1.585e-02 / CHEB/ 7.721e-02 3.970e-02 4.412e-02 1.276e-02 / CHEB/ 3.948e-02 4.171e-02 1.167e-02 7.178e-03 / CHEB/ -1.460e-02 6.440e-04 7.144e-03 4.743e-03 / | |||||||||||||||||||
| 5819. | + ![]() |
⇔ | + ![]() |
PDepNetwork #167 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 32.56
S298 (cal/mol*K) = 8.66 G298 (kcal/mol) = 29.98 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #167 ! Flux pairs: 2-BTP(1), S(200); CF3O2(404), CF3O(48); CF3O2(404)+2-BTP(1)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.046e-01 -4.922e-01 -2.331e-01 -5.148e-02 / CHEB/ 1.196e+01 3.272e-01 1.198e-01 -3.433e-03 / CHEB/ 1.304e-01 2.701e-02 3.337e-02 2.134e-02 / CHEB/ 5.257e-02 6.317e-02 2.846e-02 6.356e-03 / CHEB/ 8.449e-03 4.396e-02 2.127e-02 4.494e-03 / CHEB/ -2.221e-02 -2.120e-03 2.678e-03 3.990e-03 / | |||||||||||||||||||
| 11986. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.14
S298 (cal/mol*K) = -4.42 G298 (kcal/mol) = -91.83 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(129), S(125); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+S(129)=CF2O(49)+S(125) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 12031. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = 6.20 G298 (kcal/mol) = -112.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); H(8), HF(38); ! Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training ! This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] ! family: Disproportionation-Y H(8)+CF3O(48)=HF(38)+CF2O(49) 1.000000e+14 0.000 0.000 | |||||||||||||||||||
| 14838. | + ![]() |
⇔ | + ![]() |
PDepNetwork #777 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 110.50
S298 (cal/mol*K) = -6.20 G298 (kcal/mol) = 112.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #777 ! Flux pairs: CF2O(49), CF3O(48); HF(38), H(8); HF(38)+CF2O(49)(+M)=H(8)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.304e+01 -4.521e-02 -3.053e-02 -1.610e-02 / CHEB/ 3.604e+01 3.964e-02 2.648e-02 1.370e-02 / CHEB/ 1.966e-01 5.294e-03 3.763e-03 2.158e-03 / CHEB/ 6.594e-02 -1.356e-03 -8.567e-04 -3.963e-04 / CHEB/ 1.685e-02 -1.356e-03 -9.254e-04 -4.970e-04 / CHEB/ 2.085e-03 -6.724e-04 -4.703e-04 -2.631e-04 / | |||||||||||||||||||
| 15263. | ![]() |
⇔ | + ![]() |
PDepNetwork #940 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = 25.82 G298 (kcal/mol) = -15.27 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O(48); S(1097), S(161); S(1097)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.773e+00 5.614e-01 -1.170e-01 2.553e-05 / CHEB/ 4.142e+00 8.269e-01 -1.186e-01 -2.281e-02 / CHEB/ -4.068e-01 3.539e-01 2.648e-02 -3.128e-02 / CHEB/ -1.842e-01 9.863e-02 5.685e-02 -1.124e-02 / CHEB/ -8.629e-02 2.129e-02 3.234e-02 4.090e-03 / CHEB/ -3.397e-02 -8.490e-03 1.445e-02 7.437e-03 / | |||||||||||||||||||
| 15268. | ![]() |
⇔ | + ![]() |
PDepNetwork #940 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = 36.12 G298 (kcal/mol) = 39.33 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #940 ! Flux pairs: S(1097), CF3O(48); S(1097), S(200); S(1097)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.464e+00 1.465e+00 -2.485e-01 -5.073e-02 / CHEB/ 1.585e+01 3.109e-01 1.080e-01 -8.328e-03 / CHEB/ -2.951e-01 4.085e-02 3.648e-02 1.816e-02 / CHEB/ -2.244e-01 7.620e-02 3.197e-02 4.650e-03 / CHEB/ -1.484e-01 5.061e-02 2.304e-02 3.710e-03 / CHEB/ -5.172e-02 -5.363e-04 4.101e-03 4.662e-03 / | |||||||||||||||||||
| 15746. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.01
S298 (cal/mol*K) = -5.18 G298 (kcal/mol) = -81.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CH2Br(453)=CF2O(49)+FCBr(1603) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 18047. | ![]() |
⇔ | + ![]() |
PDepNetwork #1160 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 98.74
S298 (cal/mol*K) = 32.01 G298 (kcal/mol) = 89.20 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1160 ! Flux pairs: CF3O(48), O(9); CF3O(48), CF3(45); CF3O(48)(+M)=O(9)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.589e+01 2.934e-01 -6.084e-02 5.881e-03 / CHEB/ 3.124e+01 4.633e-01 -7.328e-02 -1.062e-03 / CHEB/ -3.229e-01 2.605e-01 -1.421e-02 -8.068e-03 / CHEB/ -1.937e-01 1.119e-01 1.058e-02 -4.595e-03 / CHEB/ -9.834e-02 3.702e-02 1.117e-02 -1.289e-04 / CHEB/ -4.686e-02 8.574e-03 5.533e-03 1.367e-03 / | |||||||||||||||||||
| 260. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82 G298 (kcal/mol) = -129.01 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(8), HF(38); F(37)+H(8)+M=HF(38)+M 1.700e+21 -2.000 0.000 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CF2O(49)/5.00/ CO(15)/1.50/ H2(10)/2.00/ | |||||||||||||||||||
| 265. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19 G298 (kcal/mol) = 75.82 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/6.00/ CF2O(49)/5.00/ CO(15)/1.50/ H2(10)/2.00/ LOW/ 5.000e+15 0.000 59.660 / | |||||||||||||||||||
| 267. | ![]() |
⇔ | + ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02 G298 (kcal/mol) = 16.67 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700 | |||||||||||||||||||
| 1366. | ![]() |
⇔ | + ![]() |
PDepNetwork #47 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 34.44 G298 (kcal/mol) = 108.50 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #47 ! Flux pairs: S(125), F(37); S(125), S(129); S(125)(+M)=F(37)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.586e+01 1.990e+00 -6.888e-03 -3.648e-03 / CHEB/ 3.940e+01 -1.612e-02 -1.090e-02 -5.758e-03 / CHEB/ -2.816e-01 -6.536e-03 -4.388e-03 -2.290e-03 / CHEB/ -3.075e-01 2.249e-03 1.548e-03 8.434e-04 / CHEB/ -1.769e-01 6.195e-03 4.173e-03 2.191e-03 / CHEB/ -7.284e-02 5.489e-03 3.647e-03 1.868e-03 / | |||||||||||||||||||
| 2429. | + ![]() |
⇔ | + ![]() |
PDepNetwork #113 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 8.08 G298 (kcal/mol) = 24.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #113 ! Flux pairs: 2-BTP(1), S(835); H(8), F(37); H(8)+2-BTP(1)(+M)=F(37)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.100e-01 -1.122e+00 -2.024e-01 2.424e-02 / CHEB/ 1.207e+01 7.902e-01 1.634e-02 -6.187e-02 / CHEB/ 5.100e-02 2.523e-01 7.371e-02 -1.585e-02 / CHEB/ -4.275e-02 1.901e-03 4.171e-02 1.133e-02 / CHEB/ -4.230e-02 -4.870e-02 3.365e-03 1.177e-02 / CHEB/ -1.604e-02 -2.869e-02 -1.049e-02 3.076e-03 / | |||||||||||||||||||
| 2651. | ![]() |
⇔ | + ![]() |
PDepNetwork #125 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.32
S298 (cal/mol*K) = 22.13 G298 (kcal/mol) = 62.72 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #125 ! Flux pairs: S(140), F(37); S(140), S(835); S(140)(+M)=F(37)+S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.906e+01 7.337e-01 -2.133e-01 3.150e-02 / CHEB/ 2.418e+01 6.497e-01 -3.229e-02 -5.565e-02 / CHEB/ -3.793e-01 2.486e-01 3.781e-02 -2.485e-02 / CHEB/ -1.243e-01 3.754e-02 3.579e-02 2.507e-04 / CHEB/ -1.963e-02 -2.526e-02 1.276e-02 7.671e-03 / CHEB/ 9.366e-03 -2.310e-02 -1.969e-03 4.746e-03 / | |||||||||||||||||||
| 4273. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.02
S298 (cal/mol*K) = -9.77 G298 (kcal/mol) = -91.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(140)=HF(38)+2-BTP(1) 6.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 4279. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -2.13 G298 (kcal/mol) = -86.31 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HO2(13), O2(4); ! Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction F(37)+HO2(13)=O2(4)+HF(38) 2.890000e+12 0.500 0.000 | |||||||||||||||||||
| 4355. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.05
S298 (cal/mol*K) = -1.45 G298 (kcal/mol) = -93.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(220), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C F(37)+S(220)=HF(38)+CF3CCH(84) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 4356. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -1.99 G298 (kcal/mol) = -94.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); F(37), HF(38); ! Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] ! family: Disproportionation F(37)+S(127)=HF(38)+CF3CCH(84) 5.000000e+13 0.000 0.000 | |||||||||||||||||||
| 4365. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.71
S298 (cal/mol*K) = -2.06 G298 (kcal/mol) = -48.09 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HBR(92), BR(90); ! Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] ! family: H_Abstraction F(37)+HBR(92)=BR(90)+HF(38) 2.710000e+13 0.000 0.165 | |||||||||||||||||||
| 4389. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -31.13
S298 (cal/mol*K) = 5.49 G298 (kcal/mol) = -32.77 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH4(3), CH3(19); ! Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] ! family: H_Abstraction F(37)+CH4(3)=HF(38)+CH3(19) 5.900000e+12 0.500 0.450 | |||||||||||||||||||
| 5457. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.29
S298 (cal/mol*K) = 4.81 G298 (kcal/mol) = -31.73 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] ! family: H_Abstraction F(37)+CHF3(42)=HF(38)+CF3(45) 2.544340e+11 -0.105 -0.098 | |||||||||||||||||||
| 5548. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 8.19 G298 (kcal/mol) = -38.38 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CBr(461), CH2Br(453); ! Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] ! family: H_Abstraction F(37)+CBr(461)=HF(38)+CH2Br(453) 6.000000e+13 0.000 0.830 | |||||||||||||||||||
| 7614. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -100.07
S298 (cal/mol*K) = -2.05 G298 (kcal/mol) = -99.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H5(32), C2H4(30); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C2H5(32)=HF(38)+C2H4(30) 7.836450e+13 -0.069 0.000 | |||||||||||||||||||
| 8332. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = 2.47 G298 (kcal/mol) = -18.09 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O(5), OH(2); ! Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] ! family: H_Abstraction F(37)+H2O(5)=HF(38)+OH(2) 1.365080e+08 1.747 -0.538 | |||||||||||||||||||
| 8339. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.83
S298 (cal/mol*K) = -5.23 G298 (kcal/mol) = -96.27 |
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| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(463)=HF(38)+S(1503) 5.747200e+16 -0.962 1.508 | |||||||||||||||||||
| 10169. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -33.30
S298 (cal/mol*K) = -1.87 G298 (kcal/mol) = -32.75 |
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| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); OH(2), O(9); ! Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] ! family: H_Abstraction F(37)+OH(2)=O(9)+HF(38) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 10638. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = -0.21 G298 (kcal/mol) = -31.84 |
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| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2(10), H(8); ! Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] ! family: H_Abstraction F(37)+H2(10)=H(8)+HF(38) 8.023870e+10 1.183 0.017 | |||||||||||||||||||
| 15769. | ![]() |
⇔ | + ![]() |
PDepNetwork #959 | |||||||||||||||
|
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| H298 (kcal/mol) = 108.62
S298 (cal/mol*K) = 35.20 G298 (kcal/mol) = 98.13 |
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| ! PDep reaction: PDepNetwork #959 ! Flux pairs: FCBr(1603), F(37); FCBr(1603), CH2Br(453); FCBr(1603)(+M)=F(37)+CH2Br(453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.188e+01 1.995e+00 -3.365e-03 -1.861e-03 / CHEB/ 3.363e+01 1.601e-03 1.111e-03 6.138e-04 / CHEB/ -4.639e-01 1.256e-03 8.714e-04 4.809e-04 / CHEB/ -1.928e-01 5.085e-04 3.528e-04 1.949e-04 / CHEB/ -8.337e-02 1.373e-04 9.542e-05 5.285e-05 / CHEB/ -3.651e-02 1.031e-05 7.302e-06 4.168e-06 / | |||||||||||||||||||
| 17145. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -35.36
S298 (cal/mol*K) = 6.89 G298 (kcal/mol) = -37.41 |
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| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C2H6(31), C2H5(32); ! Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] ! family: H_Abstraction F(37)+C2H6(31)=HF(38)+C2H5(32) 8.000000e+12 0.000 0.300 | |||||||||||||||||||
| 15010. | + ![]() |
⇔ | ![]() |
PDepNetwork #893 | |||||||||||||||
|
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| H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95 G298 (kcal/mol) = -20.66 |
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| ! PDep reaction: PDepNetwork #893 ! Flux pairs: O2(4), S(4440); S(825), S(4440); O2(4)+S(825)(+M)=S(4440)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 8.872e-01 -1.331e-01 1.608e-02 / CHEB/ -1.352e+00 9.073e-01 1.999e-02 -3.361e-02 / CHEB/ -5.976e-01 1.982e-01 7.608e-02 -4.485e-03 / CHEB/ -2.035e-01 -2.886e-03 2.246e-02 9.572e-03 / CHEB/ -9.187e-02 -2.038e-03 -1.401e-03 4.073e-03 / CHEB/ -5.987e-02 4.375e-03 1.145e-03 8.346e-04 / DUPLICATE | |||||||||||||||||||
| 17110. | + ![]() |
⇔ | ![]() |
PDepNetwork #894 | |||||||||||||||
|
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| H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95 G298 (kcal/mol) = -20.66 |
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| ! PDep reaction: PDepNetwork #894 ! Flux pairs: O2(4), S(4440); S(825), S(4440); O2(4)+S(825)(+M)=S(4440)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.813e-01 -2.339e-03 -1.625e-03 -9.001e-04 / CHEB/ 9.396e+00 -3.496e-04 -2.420e-04 -1.332e-04 / CHEB/ -4.327e-02 -8.125e-04 -5.641e-04 -3.119e-04 / CHEB/ 5.917e-03 -2.963e-04 -2.059e-04 -1.141e-04 / CHEB/ 3.466e-03 2.353e-04 1.630e-04 8.985e-05 / CHEB/ 6.999e-04 3.485e-04 2.416e-04 1.332e-04 / DUPLICATE | |||||||||||||||||||
| 18707. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1163 | |||||||||||||||
|
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| H298 (kcal/mol) = 58.07
S298 (cal/mol*K) = -4.48 G298 (kcal/mol) = 59.40 |
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| ! PDep reaction: PDepNetwork #1163 ! Flux pairs: CF3O(48), CF3O2(404); O2(4), O(9); O2(4)+CF3O(48)(+M)=O(9)+CF3O2(404)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -6.731e-06 -4.685e-06 -2.601e-06 / CHEB/ 1.917e+01 -1.202e-06 -8.365e-07 -4.645e-07 / CHEB/ 1.626e-01 1.075e-06 7.482e-07 4.154e-07 / CHEB/ 4.851e-02 1.502e-06 1.046e-06 5.806e-07 / CHEB/ 1.700e-02 1.845e-07 1.285e-07 7.132e-08 / CHEB/ 6.335e-03 -4.903e-07 -3.413e-07 -1.895e-07 / | |||||||||||||||||||
| 2191. | + ![]() |
⇔ | + ![]() |
PDepNetwork #33 | |||||||||||||||
|
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| H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = 0.34 G298 (kcal/mol) = 88.63 |
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| ! PDep reaction: PDepNetwork #33 ! Flux pairs: CF3(45), CF2O2(502); O2(4), F(37); O2(4)+CF3(45)(+M)=F(37)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.411e+01 -1.595e-03 -1.109e-03 -6.149e-04 / CHEB/ 2.847e+01 1.451e-03 1.008e-03 5.586e-04 / CHEB/ -1.425e-02 1.400e-04 9.762e-05 5.433e-05 / CHEB/ -8.921e-03 -8.463e-05 -5.879e-05 -3.254e-05 / CHEB/ -7.119e-03 -6.788e-05 -4.722e-05 -2.620e-05 / CHEB/ -4.190e-03 -2.076e-05 -1.446e-05 -8.043e-06 / | |||||||||||||||||||
| 3298. | ![]() |
⇔ | + ![]() |
PDepNetwork #165 | |||||||||||||||
|
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| H298 (kcal/mol) = 129.41
S298 (cal/mol*K) = 36.83 G298 (kcal/mol) = 118.43 |
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| ! PDep reaction: PDepNetwork #165 ! Flux pairs: CF3O2(404), F(37); CF3O2(404), CF2O2(502); CF3O2(404)(+M)=F(37)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.130e+01 1.998e+00 -1.113e-03 -6.171e-04 / CHEB/ 4.066e+01 1.448e-03 1.006e-03 5.576e-04 / CHEB/ -2.906e-01 1.421e-04 9.903e-05 5.511e-05 / CHEB/ -7.240e-02 -8.332e-05 -5.788e-05 -3.203e-05 / CHEB/ 6.784e-03 -6.797e-05 -4.729e-05 -2.623e-05 / CHEB/ 2.329e-02 -2.128e-05 -1.482e-05 -8.243e-06 / | |||||||||||||||||||
| 10811. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -20.79
S298 (cal/mol*K) = -1.63 G298 (kcal/mol) = -20.30 |
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| ! Template reaction: F_Abstraction ! Flux pairs: CF2O2(502), CF3O2(404); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CF2O2(502)+FCBr(1603)=CF3O2(404)+CH2Br(453) 8.676880e-02 4.024 31.060 | |||||||||||||||||||
| 19301. | ![]() |
⇔ | + ![]() |
PDepNetwork #1173 | |||||||||||||||
|
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| H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 31.85 G298 (kcal/mol) = -12.81 |
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| ! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), O2(4); CF2O2(502), CF2(43); CF2O2(502)(+M)=O2(4)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.961e+00 1.928e+00 -3.932e-02 -1.407e-02 / CHEB/ 5.789e+00 -1.212e-01 -6.492e-02 -2.206e-02 / CHEB/ 7.254e-01 -6.848e-02 -3.317e-02 -8.470e-03 / CHEB/ 3.535e-03 -1.531e-02 -2.465e-03 3.524e-03 / CHEB/ -1.888e-01 1.722e-02 1.449e-02 8.499e-03 / CHEB/ -1.139e-01 2.685e-02 1.747e-02 7.440e-03 / | |||||||||||||||||||
| 19304. | ![]() |
⇔ | ![]() |
PDepNetwork #1173 | |||||||||||||||
|
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| H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -9.20 G298 (kcal/mol) = -64.58 |
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| ! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), S(3387); CF2O2(502)(+M)=S(3387)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.163e+00 3.784e+00 -8.792e-02 -1.536e-02 / CHEB/ 1.247e+00 -3.715e-01 -1.426e-01 -1.833e-02 / CHEB/ 5.186e-02 -2.395e-01 -7.319e-02 4.699e-03 / CHEB/ 1.539e-03 -1.142e-01 -1.438e-02 1.853e-02 / CHEB/ 8.936e-03 -3.604e-02 1.377e-02 1.815e-02 / CHEB/ 3.368e-03 -2.074e-03 1.812e-02 1.063e-02 / | |||||||||||||||||||
| 19318. | ![]() |
⇔ | ![]() |
PDepNetwork #1173 | |||||||||||||||
|
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| H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -3.69 G298 (kcal/mol) = -41.53 |
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| ! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), S(3509); CF2O2(502)(+M)=S(3509)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.768e+00 3.799e+00 -8.390e-02 -1.587e-02 / CHEB/ 1.715e+00 -3.451e-01 -1.359e-01 -1.958e-02 / CHEB/ -4.949e-05 -2.201e-01 -6.922e-02 3.147e-03 / CHEB/ -6.025e-02 -1.023e-01 -1.292e-02 1.711e-02 / CHEB/ -3.162e-02 -2.949e-02 1.402e-02 1.735e-02 / CHEB/ -4.111e-02 1.451e-03 1.822e-02 1.054e-02 / | |||||||||||||||||||
| 11849. | + ![]() |
⇔ | + ![]() |
PDepNetwork #725 | |||||||||||||||
|
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| H298 (kcal/mol) = 67.32
S298 (cal/mol*K) = 9.20 G298 (kcal/mol) = 64.58 |
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| ! PDep reaction: PDepNetwork #725 ! Flux pairs: S(3387), CF2O2(502); O2(4), O2(4); O2(4)+S(3387)(+M)=O2(4)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.556e+01 -1.175e-04 -8.180e-05 -4.541e-05 / CHEB/ 3.041e+01 -1.624e-04 -1.130e-04 -6.273e-05 / CHEB/ 2.949e-01 -8.323e-05 -5.792e-05 -3.215e-05 / CHEB/ 7.348e-02 -4.231e-05 -2.944e-05 -1.634e-05 / CHEB/ 1.712e-02 -1.994e-05 -1.388e-05 -7.700e-06 / CHEB/ 5.270e-03 -7.688e-06 -5.348e-06 -2.967e-06 / | |||||||||||||||||||
| 12248. | + ![]() |
⇔ | + ![]() |
PDepNetwork #744 | |||||||||||||||
|
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| H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = 138.63 |
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| ! PDep reaction: PDepNetwork #744 ! Flux pairs: CF2O(49), CF2O2(502); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+01 -2.303e-04 -1.603e-04 -8.897e-05 / CHEB/ 4.606e+01 -8.994e-05 -6.259e-05 -3.474e-05 / CHEB/ 3.634e-01 -3.387e-05 -2.357e-05 -1.308e-05 / CHEB/ 1.147e-01 -1.168e-05 -8.131e-06 -4.512e-06 / CHEB/ 3.981e-02 -3.931e-06 -2.735e-06 -1.518e-06 / CHEB/ 1.577e-02 -1.193e-06 -8.303e-07 -4.606e-07 / DUPLICATE | |||||||||||||||||||
| 12264. | + ![]() |
⇔ | + ![]() |
PDepNetwork #743 | |||||||||||||||
|
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| H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = 138.63 |
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| ! PDep reaction: PDepNetwork #743 ! Flux pairs: CF2O(49), CF2O2(502); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.579e+01 -4.835e-04 -3.365e-04 -1.868e-04 / CHEB/ 4.618e+01 -1.814e-04 -1.262e-04 -7.003e-05 / CHEB/ 3.110e-01 8.429e-06 5.875e-06 3.269e-06 / CHEB/ 9.334e-02 1.695e-05 1.180e-05 6.546e-06 / CHEB/ 2.534e-02 1.373e-05 9.554e-06 5.301e-06 / CHEB/ 7.768e-03 7.714e-06 5.366e-06 2.977e-06 / DUPLICATE | |||||||||||||||||||
| 13096. | + ![]() |
⇔ | + ![]() |
PDepNetwork #802 | |||||||||||||||
|
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| H298 (kcal/mol) = 201.26
S298 (cal/mol*K) = 8.54 G298 (kcal/mol) = 198.71 |
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| ! PDep reaction: PDepNetwork #802 ! Flux pairs: CF2O(49), CF2O2(502); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.051e+01 -6.123e-04 -4.260e-04 -2.364e-04 / CHEB/ 6.594e+01 4.092e-04 2.847e-04 1.579e-04 / CHEB/ 7.233e-03 1.059e-04 7.368e-05 4.089e-05 / CHEB/ -8.011e-03 -5.175e-06 -3.588e-06 -1.979e-06 / CHEB/ -2.928e-03 -7.335e-06 -5.101e-06 -2.828e-06 / CHEB/ -6.654e-04 -2.179e-06 -1.517e-06 -8.422e-07 / | |||||||||||||||||||
| 14814. | + ![]() |
⇔ | + ![]() |
PDepNetwork #832 | |||||||||||||||
|
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| H298 (kcal/mol) = 108.22
S298 (cal/mol*K) = 2.07 G298 (kcal/mol) = 107.60 |
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| ! PDep reaction: PDepNetwork #832 ! Flux pairs: CF2O(49), CF2O2(502); HO2(13), OH(2); HO2(13)+CF2O(49)(+M)=OH(2)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.399e+01 -2.099e-04 -1.461e-04 -8.109e-05 / CHEB/ 3.585e+01 -1.669e-04 -1.162e-04 -6.445e-05 / CHEB/ 2.640e-01 -1.098e-04 -7.639e-05 -4.238e-05 / CHEB/ 7.460e-02 -9.603e-05 -6.681e-05 -3.706e-05 / CHEB/ 2.089e-02 -7.402e-05 -5.150e-05 -2.857e-05 / CHEB/ 5.223e-03 -4.719e-05 -3.283e-05 -1.821e-05 / | |||||||||||||||||||
| 19300. | ![]() |
⇔ | + ![]() |
PDepNetwork #1173 | |||||||||||||||
|
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| H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.63 G298 (kcal/mol) = -50.36 |
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| ! PDep reaction: PDepNetwork #1173 ! Flux pairs: CF2O2(502), O(9); CF2O2(502), CF2O(49); CF2O2(502)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.501e+00 1.818e+00 -8.043e-02 -1.826e-02 / CHEB/ -6.796e-01 -2.910e-01 -1.172e-01 -1.814e-02 / CHEB/ -3.438e-01 -1.842e-01 -6.036e-02 9.118e-04 / CHEB/ -1.838e-01 -7.725e-02 -7.781e-03 1.507e-02 / CHEB/ -1.004e-01 -1.138e-02 1.789e-02 1.642e-02 / CHEB/ -5.475e-02 1.400e-02 2.116e-02 1.039e-02 / | |||||||||||||||||||
| 18054. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -6.81 G298 (kcal/mol) = -101.76 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: CF2O2(502), CF3O2(404); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CF2O2(502)=CF2O(49)+CF3O2(404) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 30. | ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02 G298 (kcal/mol) = 9.42 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), H(8); HCO(17), CO(15); HCO(17)+M=H(8)+CO(15)+M 4.800e+17 -1.200 17.734 CH4(3)/2.60/ CH2O(20)/3.29/ C2H6(31)/3.00/ N2/1.31/ H2(10)/1.31/ O2(4)/1.32/ H2O(5)/15.31/ CO(15)/2.40/ | |||||||||||||||||||
| 31. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59 G298 (kcal/mol) = -87.75 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); H(8), H2(10); H(8)+HCO(17)=H2(10)+CO(15) 8.482000e+13 0.000 0.000 | |||||||||||||||||||
| 32. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93 G298 (kcal/mol) = -86.84 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O(9), OH(2); O(9)+HCO(17)=OH(2)+CO(15) 3.010000e+13 0.000 0.000 | |||||||||||||||||||
| 34. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27 G298 (kcal/mol) = -101.51 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); OH(2), H2O(5); OH(2)+HCO(17)=H2O(5)+CO(15) 1.199000e+14 0.000 0.000 | |||||||||||||||||||
| 35. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67 G298 (kcal/mol) = -33.28 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O2(4), HO2(13); O2(4)+HCO(17)=HO2(13)+CO(15) 7.562000e+10 0.521 -0.521 | |||||||||||||||||||
| 40. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68 G298 (kcal/mol) = -87.06 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); OH(2), H(8); OH(2)+CH(7)=H(8)+HCO(17) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 44. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68 G298 (kcal/mol) = -72.52 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); O2(4), O(9); O2(4)+CH(7)=O(9)+HCO(17) 1.840000e+08 1.430 1.200 | |||||||||||||||||||
| 82. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13 G298 (kcal/mol) = -17.43 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); H(8), H2(10); H(8)+CH2O(20)=H2(10)+HCO(17) 7.149000e+07 1.900 2.742 | |||||||||||||||||||
| 83. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79 G298 (kcal/mol) = -16.53 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O(9), OH(2); O(9)+CH2O(20)=OH(2)+HCO(17) 4.244000e+11 0.570 2.762 | |||||||||||||||||||
| 84. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44 G298 (kcal/mol) = -31.19 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); OH(2), H2O(5); OH(2)+CH2O(20)=H2O(5)+HCO(17) 8.338000e+07 1.630 -1.055 | |||||||||||||||||||
| 85. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05 G298 (kcal/mol) = 37.04 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O2(4), HO2(13); O2(4)+CH2O(20)=HO2(13)+HCO(17) 3.297000e+05 2.500 36.460 | |||||||||||||||||||
| 109. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29 G298 (kcal/mol) = -86.82 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); CH3(19), CH4(3); HCO(17)+CH3(19)=CO(15)+CH4(3) 5.300000e+12 0.000 0.000 | |||||||||||||||||||
| 110. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57 G298 (kcal/mol) = -16.50 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH3(19), CH4(3); CH2O(20)+CH3(19)=HCO(17)+CH4(3) 3.213000e+01 3.360 4.310 | |||||||||||||||||||
| 186. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62 G298 (kcal/mol) = -30.31 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCO(17); O(9), HCO(17); O(9)+CH2CO(28)=HCO(17)+HCO(17) 3.610000e+11 0.000 1.351 | |||||||||||||||||||
| 235. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06 G298 (kcal/mol) = -29.64 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), HCO(17); O(9), CH3(19); O(9)+C2H4(30)=HCO(17)+CH3(19) 8.355000e+06 1.880 0.183 | |||||||||||||||||||
| 250. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97 G298 (kcal/mol) = -11.86 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH2O(20), HCO(17); CH2O(20)+C2H5(32)=HCO(17)+C2H6(31) 5.500000e+03 2.810 5.860 | |||||||||||||||||||
| 6331. | ![]() |
⇔ | + ![]() |
PDepNetwork #381 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 88.30
S298 (cal/mol*K) = 28.74 G298 (kcal/mol) = 79.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #381 ! Flux pairs: CH2O(20), H(8); CH2O(20), HCO(17); CH2O(20)(+M)=H(8)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.216e+01 1.719e+00 -1.576e-01 -5.577e-02 / CHEB/ 2.754e+01 1.917e-01 9.854e-02 2.635e-02 / CHEB/ -3.171e-01 4.241e-02 2.717e-02 1.259e-02 / CHEB/ -1.964e-01 1.464e-02 8.265e-03 3.140e-03 / CHEB/ -6.292e-02 -1.481e-02 -5.656e-03 4.137e-04 / CHEB/ -1.560e-02 5.748e-03 1.988e-03 -3.570e-04 / | |||||||||||||||||||
| 6375. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.21
S298 (cal/mol*K) = -14.69 G298 (kcal/mol) = -41.84 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+S(140)=CH2O(20)+2-BTP(1) 9.999990e+11 0.000 0.632 | |||||||||||||||||||
| 6539. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -6.37 G298 (kcal/mol) = -44.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(220), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C HCO(17)+S(220)=CH2O(20)+CF3CCH(84) 2.622400e+10 0.521 0.000 | |||||||||||||||||||
| 6540. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -44.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(127)=CH2O(20)+CF3CCH(84) 6.666660e+11 0.000 0.582 | |||||||||||||||||||
| 6543. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 6.98 G298 (kcal/mol) = -1.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); BR(90), HBR(92); ! Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] ! family: H_Abstraction BR(90)+CH2O(20)=HBR(92)+HCO(17) 1.020000e+13 0.000 1.600 | |||||||||||||||||||
| 6548. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.52
S298 (cal/mol*K) = 0.11 G298 (kcal/mol) = -17.55 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH2O(20)=CHF3(42)+HCO(17) 4.388310e-03 4.829 2.222 | |||||||||||||||||||
| 6645. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = -3.27 G298 (kcal/mol) = -10.89 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2Br(453), CBr(461); ! Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] ! family: H_Abstraction CH2Br(453)+CH2O(20)=HCO(17)+CBr(461) 2.142400e-04 4.782 2.682 | |||||||||||||||||||
| 7673. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97 G298 (kcal/mol) = -50.18 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H4(30); C2H5(32), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H5(32)=CH2O(20)+C2H4(30) 8.670000e+12 0.000 0.411 | |||||||||||||||||||
| 8616. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.02
S298 (cal/mol*K) = -10.15 G298 (kcal/mol) = -47.00 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), S(1503); S(463), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(463)=CH2O(20)+S(1503) 5.244800e+10 0.521 0.000 | |||||||||||||||||||
| 10645. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.06
S298 (cal/mol*K) = -8.55 G298 (kcal/mol) = -92.51 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(130), 2-BTP(1); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(130)=CO(15)+2-BTP(1) 2.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 10648. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -0.74 G298 (kcal/mol) = -71.50 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: BR(90), HBR(92); HCO(17), CO(15); ! Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] ! family: CO_Disproportionation BR(90)+HCO(17)=HBR(92)+CO(15) 1.700000e+14 0.000 0.000 | |||||||||||||||||||
| 10674. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.13
S298 (cal/mol*K) = -7.61 G298 (kcal/mol) = -87.87 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CF3(45), CHF3(42); ! Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] ! family: CO_Disproportionation CF3(45)+HCO(17)=CO(15)+CHF3(42) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 10678. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.49
S298 (cal/mol*K) = -10.99 G298 (kcal/mol) = -81.21 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CH2Br(453), CBr(461); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br HCO(17)+CH2Br(453)=CO(15)+CBr(461) 5.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 10679. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -120.43
S298 (cal/mol*K) = -2.80 G298 (kcal/mol) = -119.59 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: F(37), HF(38); HCO(17), CO(15); ! Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training ! This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] ! family: CO_Disproportionation F(37)+HCO(17)=HF(38)+CO(15) 1.000000e+13 0.000 0.000 | |||||||||||||||||||
| 10685. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69 G298 (kcal/mol) = -82.18 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(32), C2H6(31); HCO(17), CO(15); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+C2H5(32)=CO(15)+C2H6(31) 4.300000e+13 0.000 0.000 | |||||||||||||||||||
| 10687. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72 G298 (kcal/mol) = -70.32 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CH2O(20); HCO(17), CO(15); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+HCO(17)=CO(15)+CH2O(20) 1.800000e+13 0.000 0.000 | |||||||||||||||||||
| 10807. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -5.23 G298 (kcal/mol) = -80.99 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(164), S(140); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(164)=CO(15)+S(140) 2.000000e+12 -0.000 0.983 | |||||||||||||||||||
| 19368. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -0.83 G298 (kcal/mol) = -22.19 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2O(20), HCO(17); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(130)=HCO(17)+2-BTP(1) 3.190300e+00 3.389 0.617 | |||||||||||||||||||
| 14795. | + ![]() |
⇔ | + ![]() |
PDepNetwork #146 | |||||||||||||||
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| H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = 3.65 G298 (kcal/mol) = -3.64 |
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| ! PDep reaction: PDepNetwork #146 ! Flux pairs: CF3CCH(84), C#CC(4416); CH3(19), CF3(45); CH3(19)+CF3CCH(84)(+M)=CF3(45)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.483e+00 -1.227e+00 -1.041e-01 5.361e-03 / CHEB/ 4.240e+00 1.024e+00 -4.417e-02 -2.363e-02 / CHEB/ 9.000e-02 2.856e-01 8.434e-02 -1.631e-02 / CHEB/ -1.360e-01 -5.175e-02 5.523e-02 1.139e-02 / CHEB/ -4.974e-02 -7.397e-02 -5.902e-04 1.347e-02 / CHEB/ 5.355e-03 -1.735e-02 -1.438e-02 2.215e-03 / | |||||||||||||||||||
| 19347. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1170 | |||||||||||||||
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| H298 (kcal/mol) = -7.72
S298 (cal/mol*K) = 8.31 G298 (kcal/mol) = -10.19 |
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| ! PDep reaction: PDepNetwork #1170 ! Flux pairs: S(2262), C#CC(4416); H(8), CF3(45); H(8)+S(2262)(+M)=CF3(45)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 -8.520e-01 -1.516e-01 1.506e-02 / CHEB/ 2.884e+00 9.522e-01 9.909e-02 -3.997e-02 / CHEB/ -2.108e-03 3.001e-02 9.052e-02 1.636e-02 / CHEB/ -9.100e-02 -1.198e-01 -1.536e-02 1.652e-02 / CHEB/ -1.607e-03 -3.685e-02 -2.755e-02 -3.868e-03 / CHEB/ 2.252e-02 1.240e-02 -4.085e-03 -5.829e-03 / | |||||||||||||||||||
| 19708. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1184 | |||||||||||||||
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1184 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.251e+01 -2.294e-02 -1.576e-02 -8.556e-03 / CHEB/ 2.051e+01 1.663e-02 1.134e-02 6.078e-03 / CHEB/ 2.444e-01 8.933e-04 6.572e-04 3.971e-04 / CHEB/ 3.548e-02 5.696e-04 3.948e-04 2.176e-04 / CHEB/ -6.921e-03 3.281e-04 2.279e-04 1.262e-04 / CHEB/ -1.396e-02 1.932e-04 1.342e-04 7.428e-05 / DUPLICATE | |||||||||||||||||||
| 19759. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1183 | |||||||||||||||
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1183 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.236e+01 -2.257e-02 -1.550e-02 -8.420e-03 / CHEB/ 2.038e+01 1.647e-02 1.123e-02 6.024e-03 / CHEB/ 2.427e-01 8.091e-04 5.987e-04 3.647e-04 / CHEB/ 3.468e-02 5.048e-04 3.501e-04 1.933e-04 / CHEB/ -7.998e-03 3.010e-04 2.091e-04 1.158e-04 / CHEB/ -1.531e-02 1.879e-04 1.305e-04 7.221e-05 / DUPLICATE | |||||||||||||||||||
| 19800. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1182 | |||||||||||||||
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1182 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.212e+01 -2.414e-02 -1.658e-02 -8.994e-03 / CHEB/ 2.132e+01 1.669e-02 1.137e-02 6.083e-03 / CHEB/ 2.371e-01 1.163e-03 8.424e-04 4.978e-04 / CHEB/ 2.240e-02 8.963e-04 6.197e-04 3.403e-04 / CHEB/ -1.962e-02 5.628e-04 3.902e-04 2.152e-04 / CHEB/ -2.367e-02 3.312e-04 2.299e-04 1.271e-04 / DUPLICATE | |||||||||||||||||||
| 19839. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1181 | |||||||||||||||
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1181 ! Flux pairs: 2-BTP(1), S(164); C#CC(4416), C#CC(4416); 2-BTP(1)+C#CC(4416)(+M)=S(164)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 -2.457e-02 -1.687e-02 -9.150e-03 / CHEB/ 2.108e+01 1.646e-02 1.121e-02 5.992e-03 / CHEB/ 2.469e-01 8.422e-04 6.215e-04 3.771e-04 / CHEB/ 3.845e-02 6.723e-04 4.645e-04 2.547e-04 / CHEB/ -5.947e-03 4.324e-04 2.997e-04 1.652e-04 / CHEB/ -1.418e-02 2.730e-04 1.893e-04 1.044e-04 / DUPLICATE | |||||||||||||||||||
| 19870. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1194 | |||||||||||||||
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1194 ! Flux pairs: C#CC(4416), C#CC(4416); O2(157), O2(4); O2(157)+C#CC(4416)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.854e+00 -7.257e-03 -5.026e-03 -2.767e-03 / CHEB/ 3.313e+00 4.877e-03 3.363e-03 1.839e-03 / CHEB/ 1.079e-01 -6.117e-04 -4.151e-04 -2.207e-04 / CHEB/ 2.679e-02 1.756e-04 1.197e-04 6.420e-05 / CHEB/ 7.019e-03 6.835e-05 4.755e-05 2.637e-05 / CHEB/ 1.964e-03 2.834e-05 1.971e-05 1.093e-05 / DUPLICATE | |||||||||||||||||||
| 19892. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1193 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1193 ! Flux pairs: C#CC(4416), C#CC(4416); O2(157), O2(4); O2(157)+C#CC(4416)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.353e+00 -1.539e-02 -1.061e-02 -5.797e-03 / CHEB/ 4.982e+00 1.078e-02 7.386e-03 3.992e-03 / CHEB/ -1.911e-01 -3.980e-04 -2.539e-04 -1.200e-04 / CHEB/ -5.104e-02 -2.453e-04 -1.695e-04 -9.301e-05 / CHEB/ -1.782e-02 -8.072e-05 -5.575e-05 -3.056e-05 / CHEB/ -9.176e-03 2.164e-05 1.482e-05 8.013e-06 / DUPLICATE | |||||||||||||||||||
| 408. | + ![]() |
⇔ | ![]() |
PDepNetwork #3 | |||||||||||||||
|
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| H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -0.51 |
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| ! PDep reaction: PDepNetwork #3 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.515e+00 1.944e+00 -3.778e-02 -2.017e-02 / CHEB/ 1.039e+01 4.847e-02 3.285e-02 1.743e-02 / CHEB/ -5.513e-01 1.207e-02 8.151e-03 4.302e-03 / CHEB/ -2.437e-01 -5.326e-03 -3.489e-03 -1.740e-03 / CHEB/ -7.432e-02 -5.081e-03 -3.378e-03 -1.732e-03 / CHEB/ -5.655e-02 1.830e-03 1.159e-03 5.396e-04 / DUPLICATE | |||||||||||||||||||
| 473. | + ![]() |
⇔ | ![]() |
PDepNetwork #4 | |||||||||||||||
|
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| H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -0.51 |
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| ! PDep reaction: PDepNetwork #4 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.340e+00 -2.281e-02 -1.565e-02 -8.483e-03 / CHEB/ 1.160e+01 1.933e-02 1.318e-02 7.069e-03 / CHEB/ 1.536e-01 9.819e-04 7.315e-04 4.497e-04 / CHEB/ -9.053e-04 2.371e-04 1.673e-04 9.504e-05 / CHEB/ -1.842e-02 6.733e-06 5.906e-06 4.393e-06 / CHEB/ -1.378e-02 -2.670e-05 -1.836e-05 -9.991e-06 / DUPLICATE | |||||||||||||||||||
| 567. | + ![]() |
⇔ | ![]() |
PDepNetwork #11 | |||||||||||||||
|
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| H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -23.06 |
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| ! PDep reaction: PDepNetwork #11 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.866e+00 -5.157e-04 -3.588e-04 -1.992e-04 / CHEB/ 5.259e+00 7.514e-05 5.228e-05 2.901e-05 / CHEB/ 3.075e-01 -2.009e-05 -1.397e-05 -7.748e-06 / CHEB/ 4.737e-02 4.914e-05 3.419e-05 1.897e-05 / CHEB/ -1.487e-02 4.098e-05 2.851e-05 1.582e-05 / CHEB/ -1.772e-02 2.170e-05 1.510e-05 8.381e-06 / DUPLICATE | |||||||||||||||||||
| 597. | + ![]() |
⇔ | ![]() |
PDepNetwork #10 | |||||||||||||||
|
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| H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02 G298 (kcal/mol) = -23.06 |
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| ! PDep reaction: PDepNetwork #10 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.877e+00 1.932e+00 -4.618e-02 -2.437e-02 / CHEB/ 2.070e+00 5.751e-02 3.871e-02 2.030e-02 / CHEB/ -6.767e-01 1.813e-02 1.206e-02 6.187e-03 / CHEB/ -2.565e-01 -6.777e-03 -4.334e-03 -2.062e-03 / CHEB/ -7.481e-02 -7.199e-03 -4.697e-03 -2.326e-03 / CHEB/ -5.531e-02 2.136e-03 1.293e-03 5.447e-04 / DUPLICATE | |||||||||||||||||||
| 1124. | + ![]() |
⇔ | ![]() |
PDepNetwork #37 | |||||||||||||||
|
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| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23 G298 (kcal/mol) = -53.02 |
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| ! PDep reaction: PDepNetwork #37 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.046e+01 -1.817e-02 -1.250e-02 -6.809e-03 / CHEB/ -1.136e-01 1.611e-02 1.103e-02 5.962e-03 / CHEB/ -2.085e-01 9.439e-04 6.888e-04 4.113e-04 / CHEB/ -1.050e-01 1.883e-04 1.326e-04 7.502e-05 / CHEB/ -4.523e-02 -1.089e-04 -7.455e-05 -4.026e-05 / CHEB/ -1.420e-02 -1.463e-04 -1.013e-04 -5.576e-05 / DUPLICATE | |||||||||||||||||||
| 1581. | + ![]() |
⇔ | ![]() |
PDepNetwork #36 | |||||||||||||||
|
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| H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23 G298 (kcal/mol) = -53.02 |
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| ! PDep reaction: PDepNetwork #36 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.449e+00 1.978e+00 -1.485e-02 -8.102e-03 / CHEB/ -9.629e-01 1.801e-02 1.235e-02 6.688e-03 / CHEB/ -7.762e-01 2.346e-03 1.660e-03 9.462e-04 / CHEB/ -2.988e-01 -1.872e-04 -1.280e-04 -6.891e-05 / CHEB/ -8.928e-02 -6.142e-04 -4.248e-04 -2.333e-04 / CHEB/ -5.949e-02 9.467e-05 6.537e-05 3.582e-05 / DUPLICATE | |||||||||||||||||||
| 4165. | + ![]() |
⇔ | + ![]() |
PDepNetwork #227 | |||||||||||||||
|
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| H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = 75.51 |
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| ! PDep reaction: PDepNetwork #227 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.374e-02 -1.621e-02 -8.722e-03 / CHEB/ 2.742e+01 2.380e-02 1.616e-02 8.606e-03 / CHEB/ 2.882e-01 8.703e-05 1.281e-04 1.323e-04 / CHEB/ 5.942e-02 -2.804e-03 -1.890e-03 -9.935e-04 / CHEB/ 1.314e-02 1.020e-03 6.654e-04 3.289e-04 / CHEB/ 3.170e-03 -5.168e-04 -3.412e-04 -1.727e-04 / DUPLICATE | |||||||||||||||||||
| 4201. | + ![]() |
⇔ | + ![]() |
PDepNetwork #226 | |||||||||||||||
|
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| H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95 G298 (kcal/mol) = 75.51 |
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| ! PDep reaction: PDepNetwork #226 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.949e+01 -3.529e-03 -2.448e-03 -1.352e-03 / CHEB/ 3.242e+01 -2.070e-03 -1.432e-03 -7.876e-04 / CHEB/ 8.767e-01 -3.100e-04 -2.143e-04 -1.175e-04 / CHEB/ 2.082e-01 -3.310e-04 -2.298e-04 -1.271e-04 / CHEB/ 4.704e-02 -1.506e-04 -1.043e-04 -5.743e-05 / CHEB/ 7.520e-03 -1.262e-04 -8.725e-05 -4.793e-05 / DUPLICATE | |||||||||||||||||||
| 6200. | + ![]() |
⇔ | + ![]() |
PDepNetwork #359 | |||||||||||||||
|
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| H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = 16.11 |
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| ! PDep reaction: PDepNetwork #359 ! Flux pairs: S(161), S(160); CF3O2(404), CF3O(48); CF3O2(404)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.687e+00 -2.232e-01 -1.161e-01 -3.648e-02 / CHEB/ 1.521e+01 2.052e-01 9.420e-02 1.895e-02 / CHEB/ 5.311e-01 -2.520e-02 -5.600e-03 3.975e-03 / CHEB/ 1.545e-01 1.349e-02 7.005e-03 2.414e-03 / CHEB/ 4.084e-02 1.455e-02 8.168e-03 3.042e-03 / CHEB/ 1.337e-03 -2.737e-03 -6.285e-04 4.922e-04 / DUPLICATE | |||||||||||||||||||
| 7868. | + ![]() |
⇔ | + ![]() |
PDepNetwork #360 | |||||||||||||||
|
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| H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = 16.11 |
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| ! PDep reaction: PDepNetwork #360 ! Flux pairs: S(161), S(160); CF3O2(404), CF3O(48); CF3O2(404)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.894e+00 -1.130e+00 -1.864e-01 8.977e-03 / CHEB/ 1.394e+01 8.612e-01 -2.512e-02 -5.195e-02 / CHEB/ 1.897e-02 1.592e-01 1.070e-01 -1.353e-02 / CHEB/ 2.578e-02 3.576e-02 4.660e-02 1.488e-02 / CHEB/ 2.270e-02 3.202e-02 1.093e-02 8.799e-03 / CHEB/ -1.748e-02 -4.257e-03 4.847e-03 4.896e-03 / DUPLICATE | |||||||||||||||||||
| 10077. | + ![]() |
⇔ | + ![]() |
PDepNetwork #523 | |||||||||||||||
|
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| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21 G298 (kcal/mol) = 21.94 |
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| ! PDep reaction: PDepNetwork #523 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.390e+00 -2.855e-01 -1.329e-01 -3.447e-02 / CHEB/ 1.564e+01 2.315e-01 9.023e-02 1.037e-02 / CHEB/ 5.905e-01 1.741e-02 1.495e-02 7.821e-03 / CHEB/ 1.735e-01 1.637e-02 9.971e-03 4.120e-03 / CHEB/ 3.915e-02 -3.399e-03 2.531e-04 1.447e-03 / CHEB/ 2.739e-03 -1.005e-02 -4.465e-03 -7.408e-04 / DUPLICATE | |||||||||||||||||||
| 10113. | + ![]() |
⇔ | + ![]() |
PDepNetwork #524 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21 G298 (kcal/mol) = 21.94 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #524 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.695e+00 -1.210e+00 -1.887e-01 1.801e-02 / CHEB/ 1.444e+01 7.884e-01 -2.773e-02 -5.105e-02 / CHEB/ 1.870e-01 2.756e-01 7.611e-02 -2.415e-02 / CHEB/ 1.739e-02 8.367e-02 5.172e-02 3.933e-03 / CHEB/ -5.447e-02 -6.384e-03 2.637e-02 1.133e-02 / CHEB/ -4.849e-02 -2.760e-02 6.801e-03 9.809e-03 / DUPLICATE | |||||||||||||||||||
| 20039. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3 | |||||||||||||||
|
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| H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = 3.85 G298 (kcal/mol) = -70.71 |
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| ! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(1307); O2(4), CH2O(20); O2(4)+2-BTP(1)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.358e+00 -4.987e-02 -3.398e-02 -1.820e-02 / CHEB/ 1.163e+01 4.723e-02 3.207e-02 1.708e-02 / CHEB/ 1.453e-01 8.223e-03 5.608e-03 3.010e-03 / CHEB/ -1.741e-02 -5.620e-03 -3.728e-03 -1.904e-03 / CHEB/ -2.909e-02 -3.905e-03 -2.623e-03 -1.370e-03 / CHEB/ -1.633e-02 2.029e-03 1.313e-03 6.391e-04 / | |||||||||||||||||||
| 20053. | + ![]() |
⇔ | + ![]() |
PDepNetwork #10 | |||||||||||||||
|
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| H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = 3.85 G298 (kcal/mol) = -93.25 |
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| ! PDep reaction: PDepNetwork #10 ! Flux pairs: 2-BTP(1), S(1307); O2(157), CH2O(20); O2(157)+2-BTP(1)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.889e+00 -6.113e-02 -4.140e-02 -2.194e-02 / CHEB/ 3.319e+00 5.666e-02 3.824e-02 2.014e-02 / CHEB/ 4.944e-02 1.261e-02 8.466e-03 4.423e-03 / CHEB/ -1.807e-02 -7.634e-03 -4.973e-03 -2.454e-03 / CHEB/ -2.691e-02 -5.599e-03 -3.705e-03 -1.884e-03 / CHEB/ -1.632e-02 2.636e-03 1.655e-03 7.577e-04 / | |||||||||||||||||||
| 20067. | + ![]() |
⇔ | + ![]() |
PDepNetwork #36 | |||||||||||||||
|
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| H298 (kcal/mol) = -125.70
S298 (cal/mol*K) = -8.36 G298 (kcal/mol) = -123.21 |
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| ! PDep reaction: PDepNetwork #36 ! Flux pairs: S(164), S(1307); O2(4), CH2O(20); O2(4)+S(164)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -2.077e-02 -1.430e-02 -7.804e-03 / CHEB/ -8.800e-02 1.845e-02 1.266e-02 6.860e-03 / CHEB/ -1.968e-01 2.164e-03 1.535e-03 8.781e-04 / CHEB/ -1.010e-01 -3.510e-04 -2.412e-04 -1.310e-04 / CHEB/ -4.399e-02 -6.773e-04 -4.686e-04 -2.576e-04 / CHEB/ -1.349e-02 2.754e-05 1.881e-05 1.011e-05 / | |||||||||||||||||||
| 20094. | ![]() |
⇔ | + ![]() |
PDepNetwork #1283 | |||||||||||||||
|
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| H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = 42.87 G298 (kcal/mol) = -70.19 |
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| ! PDep reaction: PDepNetwork #1283 ! Flux pairs: S(160), CH2O(20); S(160), S(1307); S(160)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.872e+00 8.862e-01 -9.549e-02 7.091e-03 / CHEB/ 2.150e+00 1.052e+00 9.238e-03 -1.954e-02 / CHEB/ -3.251e-01 2.438e-01 8.611e-02 -1.305e-03 / CHEB/ -1.891e-01 -8.269e-02 3.254e-02 1.307e-02 / CHEB/ -3.326e-02 -9.573e-02 -1.177e-02 6.226e-03 / CHEB/ 6.532e-03 -2.540e-02 -1.868e-02 -1.949e-03 / | |||||||||||||||||||
| 20160. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1292 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1292 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.569e+01 -1.636e-02 -1.128e-02 -6.167e-03 / CHEB/ 2.303e+01 1.076e-02 7.379e-03 3.996e-03 / CHEB/ 2.407e-01 1.058e-03 7.464e-04 4.232e-04 / CHEB/ 3.629e-02 3.902e-04 2.725e-04 1.521e-04 / CHEB/ -5.316e-03 2.815e-04 1.950e-04 1.074e-04 / CHEB/ -1.078e-02 1.449e-04 1.006e-04 5.555e-05 / DUPLICATE | |||||||||||||||||||
| 20206. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1291 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1291 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.426e+01 -2.821e-02 -1.928e-02 -1.038e-02 / CHEB/ 2.139e+01 2.494e-02 1.693e-02 9.006e-03 / CHEB/ 4.392e-02 2.303e-03 1.669e-03 9.857e-04 / CHEB/ -7.235e-02 6.785e-04 4.756e-04 2.672e-04 / CHEB/ -5.120e-02 -1.401e-04 -9.280e-05 -4.721e-05 / CHEB/ -2.288e-02 -3.552e-04 -2.443e-04 -1.329e-04 / DUPLICATE | |||||||||||||||||||
| 20250. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1290 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1290 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.487e+01 -2.784e-02 -1.907e-02 -1.031e-02 / CHEB/ 2.275e+01 1.938e-02 1.315e-02 6.995e-03 / CHEB/ 3.128e-01 1.206e-03 8.859e-04 5.341e-04 / CHEB/ 5.440e-02 8.965e-04 6.190e-04 3.393e-04 / CHEB/ -1.379e-03 5.177e-04 3.588e-04 1.979e-04 / CHEB/ -1.160e-02 2.613e-04 1.816e-04 1.006e-04 / DUPLICATE | |||||||||||||||||||
| 20292. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1289 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1289 ! Flux pairs: 2-BTP(1), S(164); S(1307), S(1307); S(1307)+2-BTP(1)(+M)=S(1307)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.257e+01 -2.859e-02 -1.953e-02 -1.052e-02 / CHEB/ 2.080e+01 2.478e-02 1.682e-02 8.950e-03 / CHEB/ -6.768e-03 3.037e-03 2.168e-03 1.253e-03 / CHEB/ -1.195e-01 1.190e-03 8.277e-04 4.592e-04 / CHEB/ -7.928e-02 -9.049e-05 -5.681e-05 -2.590e-05 / CHEB/ -3.337e-02 -5.503e-04 -3.777e-04 -2.047e-04 / DUPLICATE | |||||||||||||||||||
| 21891. | ![]() |
⇔ | ![]() |
PDepNetwork #1316 | |||||||||||||||
|
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| H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07 G298 (kcal/mol) = -45.05 |
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| ! PDep reaction: PDepNetwork #1316 ! Flux pairs: C3H4(5626), C#CC(4416); C3H4(5626)(+M)=C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 / CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.701e-03 / CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.301e-04 / CHEB/ -5.167e-02 1.991e-02 -3.314e-03 -2.022e-03 / CHEB/ -4.896e-02 2.248e-02 7.797e-04 -5.775e-04 / CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.458e-04 / | |||||||||||||||||||
| 10753. | ![]() |
⇔ | + ![]() |
PDepNetwork #482 | |||||||||||||||
|
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| H298 (kcal/mol) = 27.41
S298 (cal/mol*K) = 35.44 G298 (kcal/mol) = 16.85 |
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| ! PDep reaction: PDepNetwork #482 ! Flux pairs: S(1503), HBR(92); S(1503), S(3200); S(1503)(+M)=HBR(92)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.544e+01 -9.935e-01 -3.200e-01 -3.440e-02 / CHEB/ 2.435e+01 1.838e+00 1.396e-02 -2.200e-02 / CHEB/ -2.507e-02 5.852e-01 5.353e-02 -1.605e-02 / CHEB/ -5.222e-01 4.029e-02 2.963e-02 1.146e-02 / CHEB/ -3.500e-01 -3.792e-02 3.832e-03 9.214e-03 / CHEB/ -9.719e-02 -2.007e-02 -8.453e-03 -3.588e-03 / | |||||||||||||||||||
| 19346. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1170 | |||||||||||||||
|
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| H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -1.39 |
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| ! PDep reaction: PDepNetwork #1170 ! Flux pairs: S(2262), S(3200); H(8), H(8); H(8)+S(2262)(+M)=H(8)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.782e+00 -8.182e-01 -1.537e-01 1.401e-02 / CHEB/ 3.267e+00 9.351e-01 1.101e-01 -3.910e-02 / CHEB/ 9.230e-02 8.044e-03 8.525e-02 1.923e-02 / CHEB/ -4.933e-02 -1.202e-01 -2.113e-02 1.486e-02 / CHEB/ 1.576e-02 -3.136e-02 -2.699e-02 -5.487e-03 / CHEB/ 2.772e-02 1.447e-02 -2.200e-03 -5.635e-03 / | |||||||||||||||||||
| 23030. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -14.70 G298 (kcal/mol) = -55.71 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CF2O2(502), CF3O2(404); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+S(140)=CF3O2(404)+S(835) 5.748540e+15 -0.546 0.378 | |||||||||||||||||||
| 23521. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1417 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1417 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.207e+00 -1.453e-02 -1.001e-02 -5.461e-03 / CHEB/ 4.774e+00 1.354e-02 9.280e-03 5.020e-03 / CHEB/ -9.617e-02 -2.375e-03 -1.603e-03 -8.444e-04 / CHEB/ -3.414e-03 -5.036e-04 -3.545e-04 -2.003e-04 / CHEB/ -5.123e-03 5.444e-05 3.637e-05 1.879e-05 / CHEB/ -9.119e-03 9.046e-05 6.271e-05 3.458e-05 / DUPLICATE | |||||||||||||||||||
| 23559. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1416 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1416 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.416e+00 -1.020e-02 -7.058e-03 -3.882e-03 / CHEB/ 3.773e+00 6.534e-03 4.503e-03 2.459e-03 / CHEB/ 1.376e-01 -1.009e-03 -6.891e-04 -3.703e-04 / CHEB/ 3.505e-02 2.523e-04 1.723e-04 9.264e-05 / CHEB/ 6.279e-03 1.178e-04 8.201e-05 4.556e-05 / CHEB/ 6.744e-04 6.569e-05 4.542e-05 2.495e-05 / DUPLICATE | |||||||||||||||||||
| 23602. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1415 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(3200), S(3200); O2(157), O2(4); O2(157)+S(3200)(+M)=O2(4)+S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -2.498e-01 -1.418e-01 -5.181e-02 / CHEB/ 1.313e+00 2.073e-01 1.115e-01 3.468e-02 / CHEB/ 1.199e-01 7.220e-02 4.217e-02 1.659e-02 / CHEB/ -6.904e-02 -2.675e-02 -8.974e-03 2.635e-03 / CHEB/ -3.327e-02 -6.756e-03 -4.582e-03 -2.197e-03 / CHEB/ -1.252e-02 5.795e-04 -1.152e-03 -1.792e-03 / DUPLICATE | |||||||||||||||||||
| 23716. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1438 | |||||||||||||||
|
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| H298 (kcal/mol) = 160.19
S298 (cal/mol*K) = 0.34 G298 (kcal/mol) = 160.09 |
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| ! PDep reaction: PDepNetwork #1438 ! Flux pairs: S(1307), S(200); CH2O(20), O(9); CH2O(20)+S(1307)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.424e+01 -1.509e-03 -1.049e-03 -5.809e-04 / CHEB/ 5.350e+01 -1.429e-03 -9.934e-04 -5.502e-04 / CHEB/ -5.505e-02 8.746e-04 6.076e-04 3.363e-04 / CHEB/ -9.967e-02 1.321e-03 9.178e-04 5.077e-04 / CHEB/ 2.852e-02 3.709e-04 2.574e-04 1.421e-04 / CHEB/ 4.297e-02 -3.310e-04 -2.298e-04 -1.270e-04 / | |||||||||||||||||||
| 33744. | + ![]() |
⇔ | + ![]() |
PDepNetwork #995 | |||||||||||||||
|
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| H298 (kcal/mol) = -1.55
S298 (cal/mol*K) = 1.58 G298 (kcal/mol) = -2.02 |
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| ! PDep reaction: PDepNetwork #995 ! Flux pairs: S(835), S(5015); HO2(13), HO2(13); HO2(13)+S(835)(+M)=HO2(13)+S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.623e+00 -3.849e-01 -1.071e-01 -1.207e-02 / CHEB/ 5.129e+00 4.902e-01 1.172e-01 5.174e-03 / CHEB/ 8.081e-01 -7.793e-02 3.220e-03 8.268e-03 / CHEB/ 2.647e-01 -4.412e-02 -1.667e-02 -1.546e-03 / CHEB/ 1.053e-01 2.600e-03 -3.979e-03 -2.124e-03 / CHEB/ 4.023e-02 8.420e-03 2.376e-03 -2.644e-04 / | |||||||||||||||||||
| 100. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17 G298 (kcal/mol) = -23.77 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); HO2(13), OH(2); HO2(13)+CH3(19)=OH(2)+CH3O(27) 8.821000e+12 0.000 -0.590 | |||||||||||||||||||
| 101. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91 G298 (kcal/mol) = 29.80 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); O2(4), O(9); O2(4)+CH3(19)=O(9)+CH3O(27) 8.104000e+12 0.000 28.297 | |||||||||||||||||||
| 114. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11 G298 (kcal/mol) = -83.24 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); H(8), H2(10); H(8)+CH3O(27)=H2(10)+CH2O(20) 3.790000e+13 0.000 0.596 | |||||||||||||||||||
| 115. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91 G298 (kcal/mol) = -15.26 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH3(19); H(8), OH(2); H(8)+CH3O(27)=OH(2)+CH3(19) 3.880000e+14 -0.264 -0.026 | |||||||||||||||||||
| 117. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76 G298 (kcal/mol) = -82.34 |
|||||||||||||||||||
| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O(9), OH(2); O(9)+CH3O(27)=OH(2)+CH2O(20) 3.780000e+12 0.000 0.000 | |||||||||||||||||||
| 118. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58 G298 (kcal/mol) = -97.00 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); OH(2), H2O(5); OH(2)+CH3O(27)=H2O(5)+CH2O(20) 1.810000e+13 0.000 0.000 | |||||||||||||||||||
| 119. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02 G298 (kcal/mol) = -28.77 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O2(4), HO2(13); O2(4)+CH3O(27)=HO2(13)+CH2O(20) 6.320000e+10 0.000 2.603 | |||||||||||||||||||
| 120. | + ![]() |
⇔ | + ![]() |
FFCM1(-) | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60 G298 (kcal/mol) = -82.32 |
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| ! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); CH3(19), CH4(3); CH3(19)+CH3O(27)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000 | |||||||||||||||||||
| 2289. | ![]() |
⇔ | + ![]() |
PDepNetwork #102 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45 G298 (kcal/mol) = 52.06 |
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| ! PDep reaction: PDepNetwork #102 ! Flux pairs: CH3O2(448), O(9); CH3O2(448), CH3O(27); CH3O2(448)(+M)=O(9)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.294e+01 1.993e+00 -4.843e-03 -2.666e-03 / CHEB/ 1.921e+01 7.497e-03 5.184e-03 2.846e-03 / CHEB/ -2.758e-01 -6.303e-04 -4.278e-04 -2.276e-04 / CHEB/ -8.438e-02 -2.567e-04 -1.786e-04 -9.910e-05 / CHEB/ 2.518e-02 1.432e-04 9.799e-05 5.287e-05 / CHEB/ 7.994e-03 -2.174e-04 -1.503e-04 -8.257e-05 / | |||||||||||||||||||
| 6373. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.75
S298 (cal/mol*K) = -5.86 G298 (kcal/mol) = -88.00 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(130)=CH2O(20)+2-BTP(1) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 6526. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.41
S298 (cal/mol*K) = 1.95 G298 (kcal/mol) = -66.99 |
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| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); BR(90), HBR(92); ! Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] ! family: Disproportionation BR(90)+CH3O(27)=HBR(92)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 6605. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -4.92 G298 (kcal/mol) = -83.36 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+CH3O(27)=CHF3(42)+CH2O(20) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 6609. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.18
S298 (cal/mol*K) = -8.30 G298 (kcal/mol) = -76.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+CH3O(27)=CH2O(20)+CBr(461) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 6613. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.24
S298 (cal/mol*K) = -2.54 G298 (kcal/mol) = -76.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(164)=CH2O(20)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 6628. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -115.12
S298 (cal/mol*K) = -0.11 G298 (kcal/mol) = -115.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); F(37), HF(38); ! Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] ! family: Disproportionation F(37)+CH3O(27)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 6649. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00 G298 (kcal/mol) = -77.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH2O(20)+C2H6(31) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 6655. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03 G298 (kcal/mol) = -65.81 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3O(27)=CH2O(20)+CH2O(20) 7.230000e+13 0.000 0.356 | |||||||||||||||||||
| 8082. | + ![]() |
⇔ | + ![]() |
PDepNetwork #356 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46 G298 (kcal/mol) = 16.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #356 ! Flux pairs: S(161), S(160); CH3O2(448), CH3O(27); CH3O2(448)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.067e+01 -1.844e-01 -1.027e-01 -3.706e-02 / CHEB/ 1.693e+01 1.401e-01 7.105e-02 1.933e-02 / CHEB/ 5.559e-01 2.988e-03 4.200e-03 3.713e-03 / CHEB/ 1.551e-01 2.060e-02 1.158e-02 4.303e-03 / CHEB/ 3.624e-02 9.695e-03 6.118e-03 2.803e-03 / CHEB/ -8.943e-04 -5.497e-03 -2.403e-03 -2.859e-04 / DUPLICATE | |||||||||||||||||||
| 8393. | + ![]() |
⇔ | + ![]() |
PDepNetwork #357 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46 G298 (kcal/mol) = 16.77 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #357 ! Flux pairs: S(161), S(160); CH3O2(448), CH3O(27); CH3O2(448)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.883e+00 -1.142e+00 -1.931e-01 1.722e-02 / CHEB/ 1.553e+01 8.112e-01 -2.847e-03 -5.259e-02 / CHEB/ 1.450e-01 2.470e-01 9.400e-02 -1.711e-02 / CHEB/ 2.883e-02 7.577e-02 5.015e-02 9.317e-03 / CHEB/ -3.449e-02 -5.378e-03 1.996e-02 1.215e-02 / CHEB/ -4.153e-02 -3.322e-02 2.018e-03 9.292e-03 / DUPLICATE | |||||||||||||||||||
| 25149. | + ![]() |
⇔ | ![]() |
PDepNetwork #309 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87 G298 (kcal/mol) = -81.01 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #309 ! Flux pairs: O(9), CH3O(27); CH3(19), CH3O(27); O(9)+CH3(19)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.788e+00 2.000e+00 -3.405e-04 -1.890e-04 / CHEB/ -3.210e-02 4.196e-04 2.920e-04 1.620e-04 / CHEB/ -2.590e-02 1.160e-05 8.096e-06 4.514e-06 / CHEB/ 2.163e-02 -2.233e-05 -1.554e-05 -8.623e-06 / CHEB/ 3.287e-02 -1.363e-05 -9.488e-06 -5.268e-06 / CHEB/ 2.637e-02 -5.716e-06 -3.979e-06 -2.209e-06 / | |||||||||||||||||||
| 25153. | + ![]() |
⇔ | ![]() |
PDepNetwork #1063 | |||||||||||||||
|
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| H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71 G298 (kcal/mol) = -13.93 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1063 ! Flux pairs: H(8), CH3O(27); CH2O(20), CH3O(27); H(8)+CH2O(20)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.001e+01 1.468e+00 -2.083e-01 -2.565e-02 / CHEB/ 5.797e-01 4.204e-01 1.387e-01 -9.595e-04 / CHEB/ -3.187e-01 7.001e-02 4.145e-02 1.355e-02 / CHEB/ -1.055e-01 -4.022e-03 3.519e-03 4.334e-03 / CHEB/ -1.662e-02 -1.001e-02 -3.554e-03 6.443e-05 / CHEB/ 1.038e-02 -4.878e-03 -2.368e-03 -5.459e-04 / | |||||||||||||||||||
| 25187. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1504 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49 G298 (kcal/mol) = 58.74 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1504 ! Flux pairs: CH3O(27), CH3O2(448); O2(4), O(9); O2(4)+CH3O(27)(+M)=O(9)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.113e+01 -2.313e-04 -1.610e-04 -8.936e-05 / CHEB/ 1.885e+01 2.241e-04 1.559e-04 8.655e-05 / CHEB/ 1.252e-01 1.963e-05 1.367e-05 7.593e-06 / CHEB/ 4.391e-02 -1.145e-05 -7.967e-06 -4.422e-06 / CHEB/ 1.705e-02 -2.082e-05 -1.449e-05 -8.044e-06 / CHEB/ 7.119e-03 -1.201e-06 -8.371e-07 -4.655e-07 / | |||||||||||||||||||
| 25890. | + ![]() |
⇔ | ![]() |
PDepNetwork #1525 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -31.95 G298 (kcal/mol) = -45.19 |
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| ! PDep reaction: PDepNetwork #1525 ! Flux pairs: BR(90), S(835); S(5016), S(835); BR(90)+S(5016)(+M)=S(835)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.516e+00 1.940e-01 -1.032e-01 -2.735e-02 / CHEB/ 2.807e+00 5.772e-01 -2.729e-02 2.083e-02 / CHEB/ -4.070e-01 3.656e-01 -2.641e-02 -2.898e-04 / CHEB/ -2.923e-01 1.827e-01 -4.038e-03 -6.772e-03 / CHEB/ -1.454e-01 5.863e-02 8.778e-03 -4.712e-03 / CHEB/ -5.651e-02 -7.970e-04 9.201e-03 -2.097e-04 / | |||||||||||||||||||
| 17086. | ![]() |
⇔ | + ![]() |
PDepNetwork #1048 | |||||||||||||||
|
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| H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = 21.60 G298 (kcal/mol) = -10.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), BR(90); S(4530), S(5016); S(4530)(+M)=BR(90)+S(5016)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.529e+00 1.758e+00 -1.164e-01 -4.124e-02 / CHEB/ -4.153e-01 9.968e-02 8.770e-02 3.587e-02 / CHEB/ -1.615e-01 -6.182e-02 -1.546e-02 8.821e-03 / CHEB/ -3.149e-02 -1.654e-02 -2.092e-02 -2.889e-03 / CHEB/ -4.377e-03 1.664e-02 -1.269e-02 -5.279e-03 / CHEB/ -9.237e-03 2.972e-02 -2.301e-03 -6.405e-03 / | |||||||||||||||||||
| 25891. | + ![]() |
⇔ | ![]() |
PDepNetwork #1525 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.27
S298 (cal/mol*K) = -30.37 G298 (kcal/mol) = -47.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1525 ! Flux pairs: BR(90), S(5015); S(5016), S(5015); BR(90)+S(5016)(+M)=S(5015)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.576e+00 1.582e-01 -1.043e-01 -2.732e-02 / CHEB/ 2.915e+00 5.180e-01 -3.222e-02 2.115e-02 / CHEB/ -3.278e-01 3.348e-01 -3.606e-02 4.788e-05 / CHEB/ -2.470e-01 1.795e-01 -1.444e-02 -7.404e-03 / CHEB/ -1.279e-01 7.065e-02 3.027e-03 -6.606e-03 / CHEB/ -5.578e-02 1.343e-02 9.900e-03 -2.472e-03 / | |||||||||||||||||||
| 25222. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.24
S298 (cal/mol*K) = -12.82 G298 (kcal/mol) = -78.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(4530), S(5016); ! Estimated from node Root_N-4R->F S(127)+S(4530)=2-BTP(1)+S(5016) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 25269. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -0.16 G298 (kcal/mol) = -90.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(4530), S(5016); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(4530)=HBR(92)+S(5016) 5.676380e+20 -2.290 0.864 | |||||||||||||||||||
| 25469. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -7.86 G298 (kcal/mol) = -71.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(4530), S(5016); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(4530)=CBr(461)+S(5016) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 25975. | + ![]() |
⇔ | + ![]() |
PDepNetwork #175 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 1.18 G298 (kcal/mol) = 78.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #175 ! Flux pairs: CF3CCH(84), S(1392); CF3(45), F(37); CF3(45)+CF3CCH(84)(+M)=F(37)+S(1392)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.302e+01 -9.217e-03 -6.361e-03 -3.482e-03 / CHEB/ 2.752e+01 1.183e-02 8.149e-03 4.450e-03 / CHEB/ 5.920e-01 -1.966e-03 -1.338e-03 -7.154e-04 / CHEB/ 1.880e-01 -1.134e-03 -7.886e-04 -4.372e-04 / CHEB/ 6.802e-02 1.170e-04 7.764e-05 3.963e-05 / CHEB/ 2.534e-02 2.212e-04 1.537e-04 8.518e-05 / | |||||||||||||||||||
| 25988. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 5.75 G298 (kcal/mol) = -27.08 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); F(37), HF(38); ! Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] ! family: H_Abstraction F(37)+2-BTP(1)=HF(38)+S(130) 1.960500e+07 2.025 -0.065 | |||||||||||||||||||
| 6027. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -88.34
S298 (cal/mol*K) = -44.74 G298 (kcal/mol) = -75.01 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(410), S(1724); CH3(19), S(1724); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R CH3(19)+S(410)=S(1724) 9.139920e+14 -0.109 0.000 | |||||||||||||||||||
| 25872. | + ![]() |
⇔ | ![]() |
PDepNetwork #1516 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56 G298 (kcal/mol) = -18.45 |
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| ! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(7372); S(5016), S(7372); O2(4)+S(5016)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.052e+01 7.880e-01 -1.499e-01 2.482e-02 / CHEB/ -4.117e-01 8.517e-01 -2.112e-03 -3.924e-02 / CHEB/ -4.047e-01 2.656e-01 8.155e-02 -1.561e-02 / CHEB/ -2.176e-01 5.691e-02 3.753e-02 8.954e-03 / CHEB/ -1.209e-01 1.732e-02 5.626e-03 7.299e-03 / CHEB/ -6.673e-02 2.482e-03 2.394e-03 2.045e-03 / DUPLICATE | |||||||||||||||||||
| 25940. | + ![]() |
⇔ | ![]() |
PDepNetwork #1515 | |||||||||||||||
|
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| H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56 G298 (kcal/mol) = -18.45 |
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| ! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(7372); S(5016), S(7372); O2(4)+S(5016)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 6.821e-01 -8.665e-02 -8.338e-04 / CHEB/ -4.460e-01 9.143e-01 -4.711e-02 -1.535e-02 / CHEB/ -4.441e-01 3.284e-01 5.071e-02 -9.212e-03 / CHEB/ -2.192e-01 5.619e-02 4.174e-02 5.468e-03 / CHEB/ -1.114e-01 1.274e-03 1.353e-02 6.229e-03 / CHEB/ -6.242e-02 -3.498e-03 4.241e-03 2.224e-03 / DUPLICATE | |||||||||||||||||||
| 2341. | ![]() |
⇔ | + ![]() |
PDepNetwork #108 | |||||||||||||||
|
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| H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 37.04 G298 (kcal/mol) = 115.50 |
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| ! PDep reaction: PDepNetwork #108 ! Flux pairs: CHF3(42), F(37); CHF3(42), CHF2(82); CHF3(42)(+M)=F(37)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.727e+01 1.205e+00 -2.775e-01 -1.009e-02 / CHEB/ 3.965e+01 4.635e-01 1.035e-01 -3.620e-02 / CHEB/ -4.720e-01 1.518e-01 6.403e-02 3.465e-03 / CHEB/ -2.176e-01 3.912e-02 2.544e-02 8.443e-03 / CHEB/ -9.877e-02 4.037e-03 6.556e-03 4.825e-03 / CHEB/ -4.414e-02 -3.059e-03 2.053e-04 1.584e-03 / | |||||||||||||||||||
| 5545. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -17.37 |
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| ! Template reaction: F_Abstraction ! Flux pairs: CHF2(82), CHF3(42); FCBr(1603), CH2Br(453); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CHF2(82)+FCBr(1603)=CHF3(42)+CH2Br(453) 8.676880e-02 4.024 32.294 | |||||||||||||||||||
| 8607. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 13.23 G298 (kcal/mol) = -13.51 |
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| ! Template reaction: F_Abstraction ! Flux pairs: CHF3(42), CHF2(82); H(8), HF(38); ! Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in ! F_Abstraction/training ! This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] ! family: F_Abstraction H(8)+CHF3(42)=HF(38)+CHF2(82) 2.377800e-06 5.814 31.281 | |||||||||||||||||||
| 12008. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -7.02 G298 (kcal/mol) = -98.83 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CHF2(82)=CF2O(49)+CHF3(42) 5.748540e+15 -0.546 0.000 | |||||||||||||||||||
| 15503. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
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| H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -14.92 G298 (kcal/mol) = -52.78 |
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| ! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(835); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CHF3(42)+S(835) 5.748540e+15 -0.546 0.572 | |||||||||||||||||||
| 17232. | ![]() |
⇔ | + ![]() |
PDepNetwork #958 | |||||||||||||||
|
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| H298 (kcal/mol) = 96.04
S298 (cal/mol*K) = 45.17 G298 (kcal/mol) = 82.58 |
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| ! PDep reaction: PDepNetwork #958 ! Flux pairs: S(835), CHF2(82); S(835), S(129); S(835)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.635e+01 1.044e+00 -3.016e-01 -1.391e-02 / CHEB/ 3.194e+01 6.120e-01 9.243e-02 -5.325e-02 / CHEB/ -4.680e-01 1.822e-01 8.426e-02 6.061e-03 / CHEB/ -3.914e-01 2.577e-02 3.699e-02 1.843e-02 / CHEB/ -2.398e-01 -2.081e-02 -2.596e-04 7.270e-03 / CHEB/ -1.074e-01 -2.314e-02 -1.218e-02 -1.559e-03 / | |||||||||||||||||||
| 17245. | ![]() |
⇔ | + ![]() |
PDepNetwork #1048 | |||||||||||||||
|
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| H298 (kcal/mol) = 37.77
S298 (cal/mol*K) = 34.82 G298 (kcal/mol) = 27.39 |
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| ! PDep reaction: PDepNetwork #1048 ! Flux pairs: S(4530), CHF2(82); S(4530), S(129); S(4530)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.146e+00 1.838e+00 -5.007e-02 -1.375e-02 / CHEB/ 1.351e+01 1.631e-02 -3.134e-02 -1.116e-02 / CHEB/ -1.868e-01 4.083e-02 1.254e-02 -2.996e-03 / CHEB/ -2.387e-01 4.168e-02 2.624e-02 6.667e-03 / CHEB/ -2.027e-01 1.644e-02 1.253e-02 5.271e-03 / CHEB/ -1.449e-01 -3.280e-03 -2.868e-04 1.849e-03 / | |||||||||||||||||||
| 17683. | ![]() |
⇔ | + ![]() |
PDepNetwork #1075 | |||||||||||||||
|
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| H298 (kcal/mol) = 97.60
S298 (cal/mol*K) = 43.58 G298 (kcal/mol) = 84.61 |
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| ! PDep reaction: PDepNetwork #1075 ! Flux pairs: S(5015), CHF2(82); S(5015), S(129); S(5015)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.622e+01 1.915e+00 -4.615e-02 -1.607e-02 / CHEB/ 3.189e+01 -1.075e-01 -5.647e-02 -1.768e-02 / CHEB/ -5.337e-01 -4.244e-03 -1.341e-05 2.288e-03 / CHEB/ -3.510e-01 4.555e-02 2.339e-02 7.130e-03 / CHEB/ -1.924e-01 3.624e-02 1.586e-02 2.305e-03 / CHEB/ -8.569e-02 9.484e-03 2.901e-03 -8.777e-04 / | |||||||||||||||||||
| 25918. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1525 | |||||||||||||||
|
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| H298 (kcal/mol) = 41.33
S298 (cal/mol*K) = 13.22 G298 (kcal/mol) = 37.39 |
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| ! PDep reaction: PDepNetwork #1525 ! Flux pairs: S(5016), S(129); BR(90), CHF2(82); BR(90)+S(5016)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.085e+00 -9.179e-02 -3.834e-02 -1.247e-02 / CHEB/ 1.548e+01 -3.467e-02 -2.974e-02 -1.060e-02 / CHEB/ 1.906e-02 3.556e-02 1.156e-02 5.503e-04 / CHEB/ -1.886e-01 4.120e-02 2.267e-02 5.927e-03 / CHEB/ -1.933e-01 1.626e-02 1.108e-02 4.064e-03 / CHEB/ -1.383e-01 -4.220e-03 -5.986e-04 1.251e-03 / | |||||||||||||||||||
| 26529. | ![]() |
⇔ | + ![]() |
PDepNetwork #1509 | |||||||||||||||
|
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| H298 (kcal/mol) = 49.64
S298 (cal/mol*K) = 36.25 G298 (kcal/mol) = 38.84 |
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| ! PDep reaction: PDepNetwork #1509 ! Flux pairs: S(5016), CHF2(82); S(5016), C2H2(23); S(5016)(+M)=CHF2(82)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.005e+01 -5.984e-01 -2.092e-01 2.192e-02 / CHEB/ 1.864e+01 1.308e+00 1.920e-02 -3.080e-02 / CHEB/ -5.418e-01 3.566e-01 2.609e-02 8.774e-03 / CHEB/ -3.319e-01 7.462e-02 -1.633e-02 1.873e-03 / CHEB/ -1.248e-01 2.822e-02 -6.270e-03 -7.558e-03 / CHEB/ -3.295e-02 1.262e-02 9.100e-03 -4.206e-03 / | |||||||||||||||||||
| 26539. | + ![]() |
⇔ | ![]() |
PDepNetwork #503 | |||||||||||||||
|
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| H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -23.77 G298 (kcal/mol) = -57.61 |
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| ! PDep reaction: PDepNetwork #503 ! Flux pairs: H(8), CHF2(82); CF2(43), CHF2(82); H(8)+CF2(43)(+M)=CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.391e+00 4.205e-03 6.267e-04 -3.468e-04 / CHEB/ 2.320e+00 8.164e-03 1.230e-03 -6.709e-04 / CHEB/ -4.338e-02 7.469e-03 1.159e-03 -6.064e-04 / CHEB/ -1.987e-02 6.426e-03 1.042e-03 -5.107e-04 / CHEB/ -1.145e-02 5.169e-03 8.840e-04 -3.988e-04 / CHEB/ -7.230e-03 3.830e-03 6.926e-04 -2.854e-04 / | |||||||||||||||||||
| 27230. | + ![]() |
⇔ | + ![]() |
PDepNetwork #65 | |||||||||||||||
|
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| H298 (kcal/mol) = -20.69
S298 (cal/mol*K) = -6.38 G298 (kcal/mol) = -18.78 |
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| ! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(161); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.394e+00 -7.060e-01 -2.463e-01 -2.069e-02 / CHEB/ 2.811e+00 5.449e-01 1.109e-01 -3.944e-02 / CHEB/ 2.314e-01 4.806e-02 6.502e-02 2.215e-02 / CHEB/ 9.690e-02 5.854e-02 2.475e-02 8.604e-03 / CHEB/ 2.922e-02 2.838e-02 1.410e-02 3.938e-03 / CHEB/ -9.884e-03 -1.334e-02 -5.404e-04 4.006e-03 / | |||||||||||||||||||
| 27231. | + ![]() |
⇔ | + ![]() |
PDepNetwork #65 | |||||||||||||||
|
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| H298 (kcal/mol) = 36.98
S298 (cal/mol*K) = 3.92 G298 (kcal/mol) = 35.81 |
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| ! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(200); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.044e+00 -2.064e-01 -1.260e-01 -5.452e-02 / CHEB/ 1.323e+01 8.789e-02 5.013e-02 1.827e-02 / CHEB/ 2.988e-01 2.288e-02 1.541e-02 8.000e-03 / CHEB/ 9.341e-02 5.298e-02 2.968e-02 1.033e-02 / CHEB/ 2.219e-02 2.458e-02 1.448e-02 5.758e-03 / CHEB/ -6.055e-03 -5.818e-03 -2.454e-03 -3.469e-06 / | |||||||||||||||||||
| 27232. | + ![]() |
⇔ | + ![]() |
PDepNetwork #65 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #65 ! Flux pairs: 2-BTP(1), S(164); HO2(13), HO2(13); HO2(13)+2-BTP(1)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.917e+00 -1.292e-01 -8.340e-02 -4.049e-02 / CHEB/ 1.856e+01 3.461e-02 2.189e-02 1.017e-02 / CHEB/ 9.357e-02 1.433e-02 9.366e-03 4.651e-03 / CHEB/ 9.686e-03 4.193e-02 2.542e-02 1.078e-02 / CHEB/ -8.295e-03 2.142e-02 1.317e-02 5.777e-03 / CHEB/ -1.584e-02 -2.777e-03 -1.353e-03 -2.426e-04 / | |||||||||||||||||||
| 32072. | + ![]() |
⇔ | + ![]() |
PDepNetwork #275 | |||||||||||||||
|
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| H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.08 G298 (kcal/mol) = -14.91 |
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| ! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CHF2(82); HO2(13), O2(4); HO2(13)+CF2(43)(+M)=O2(4)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+00 -1.362e-02 -9.386e-03 -5.128e-03 / CHEB/ 7.720e+00 1.349e-02 9.269e-03 5.038e-03 / CHEB/ 4.468e-01 1.964e-04 1.606e-04 1.110e-04 / CHEB/ 1.223e-01 -6.786e-04 -4.672e-04 -2.547e-04 / CHEB/ 3.425e-02 -4.196e-04 -2.916e-04 -1.615e-04 / CHEB/ 8.971e-03 -1.218e-04 -8.550e-05 -4.816e-05 / | |||||||||||||||||||
| 27702. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1641 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.02
S298 (cal/mol*K) = -8.08 G298 (kcal/mol) = 70.42 |
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| ! PDep reaction: PDepNetwork #1641 ! Flux pairs: CHF2(82), CF2O2(502); O2(4), H(8); O2(4)+CHF2(82)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.585e+01 -3.641e-03 -2.528e-03 -1.398e-03 / CHEB/ 2.259e+01 3.267e-03 2.267e-03 1.252e-03 / CHEB/ 2.122e-01 2.501e-04 1.750e-04 9.799e-05 / CHEB/ 2.839e-02 -1.482e-04 -1.027e-04 -5.661e-05 / CHEB/ -2.862e-03 -1.315e-04 -9.144e-05 -5.067e-05 / CHEB/ -5.143e-03 -5.233e-05 -3.646e-05 -2.027e-05 / | |||||||||||||||||||
| 27703. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1641 | |||||||||||||||
|
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| H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -4.40 G298 (kcal/mol) = -76.21 |
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| ! PDep reaction: PDepNetwork #1641 ! Flux pairs: CHF2(82), CF2O(49); O2(4), OH(2); O2(4)+CHF2(82)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.491e+00 -6.773e-01 -1.635e-01 -7.088e-03 / CHEB/ 9.903e-01 7.289e-01 1.258e-01 -1.673e-02 / CHEB/ 2.051e-01 2.081e-02 5.639e-02 1.894e-02 / CHEB/ 4.933e-02 -5.871e-02 -7.707e-03 7.165e-03 / CHEB/ 2.014e-02 -2.475e-02 -1.298e-02 -2.022e-03 / CHEB/ 9.966e-03 -2.874e-03 -5.113e-03 -2.609e-03 / | |||||||||||||||||||
| 19287. | + ![]() |
⇔ | + ![]() |
PDepNetwork #330 | |||||||||||||||
|
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| H298 (kcal/mol) = -50.21
S298 (cal/mol*K) = -15.78 G298 (kcal/mol) = -45.50 |
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| ! PDep reaction: PDepNetwork #330 ! Flux pairs: CF2(43), CH2CF2(57); CH2Br(453), BR(90); CF2(43)+CH2Br(453)(+M)=BR(90)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.084e+01 -9.531e-03 -6.593e-03 -3.623e-03 / CHEB/ 1.413e+00 -6.567e-03 -4.520e-03 -2.463e-03 / CHEB/ 2.437e-01 -2.080e-03 -1.428e-03 -7.747e-04 / CHEB/ 5.264e-02 1.757e-03 1.214e-03 6.657e-04 / CHEB/ 3.108e-03 2.445e-03 1.683e-03 9.169e-04 / CHEB/ -8.157e-03 1.432e-03 9.822e-04 5.319e-04 / | |||||||||||||||||||
| 27892. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1707 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1707 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.222e+01 -1.985e-02 -1.366e-02 -7.436e-03 / CHEB/ 2.065e+01 1.472e-02 1.006e-02 5.420e-03 / CHEB/ 1.921e-01 5.265e-04 3.956e-04 2.462e-04 / CHEB/ 3.623e-02 1.795e-04 1.253e-04 6.996e-05 / CHEB/ 5.523e-03 7.063e-05 4.940e-05 2.764e-05 / CHEB/ -1.976e-03 4.640e-05 3.227e-05 1.790e-05 / DUPLICATE | |||||||||||||||||||
| 27936. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1706 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1706 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.228e+01 -1.817e-02 -1.252e-02 -6.830e-03 / CHEB/ 2.069e+01 1.275e-02 8.732e-03 4.715e-03 / CHEB/ 2.088e-01 5.380e-04 3.946e-04 2.373e-04 / CHEB/ 4.840e-02 4.739e-05 3.478e-05 2.096e-05 / CHEB/ 1.181e-02 4.898e-05 3.404e-05 1.886e-05 / CHEB/ 8.359e-04 5.219e-05 3.616e-05 1.992e-05 / DUPLICATE | |||||||||||||||||||
| 27978. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1705 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1705 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.331e+01 -2.274e-02 -1.563e-02 -8.495e-03 / CHEB/ 2.136e+01 1.487e-02 1.014e-02 5.434e-03 / CHEB/ 2.840e-01 5.448e-04 4.095e-04 2.548e-04 / CHEB/ 6.473e-02 4.098e-04 2.830e-04 1.550e-04 / CHEB/ 1.420e-02 2.227e-04 1.545e-04 8.527e-05 / CHEB/ 7.365e-04 1.225e-04 8.497e-05 4.693e-05 / DUPLICATE | |||||||||||||||||||
| 28018. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1704 | |||||||||||||||
|
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| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
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| ! PDep reaction: PDepNetwork #1704 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.242e+01 -2.422e-02 -1.663e-02 -9.030e-03 / CHEB/ 2.078e+01 1.563e-02 1.064e-02 5.689e-03 / CHEB/ 4.236e-01 4.893e-04 3.749e-04 2.392e-04 / CHEB/ 1.128e-01 3.669e-04 2.531e-04 1.384e-04 / CHEB/ 3.339e-02 1.960e-04 1.359e-04 7.494e-05 / CHEB/ 9.079e-03 1.082e-04 7.505e-05 4.141e-05 / DUPLICATE | |||||||||||||||||||
| 28173. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1715 | |||||||||||||||
|
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1715 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.911e+00 -7.471e-03 -5.167e-03 -2.838e-03 / CHEB/ 5.187e+00 3.965e-03 2.721e-03 1.476e-03 / CHEB/ -4.136e-02 -9.494e-04 -6.491e-04 -3.497e-04 / CHEB/ -1.341e-02 -2.125e-04 -1.477e-04 -8.177e-05 / CHEB/ -1.215e-02 7.926e-06 5.131e-06 2.498e-06 / CHEB/ -1.005e-02 6.262e-05 4.351e-05 2.409e-05 / DUPLICATE | |||||||||||||||||||
| 28193. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1714 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1714 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.180e+01 -7.800e-03 -5.410e-03 -2.986e-03 / CHEB/ 4.965e-01 9.945e-04 6.873e-04 3.771e-04 / CHEB/ 1.285e-01 6.786e-04 4.694e-04 2.580e-04 / CHEB/ 2.104e-02 3.779e-04 2.615e-04 1.438e-04 / CHEB/ 4.255e-03 1.528e-04 1.058e-04 5.821e-05 / CHEB/ 1.090e-03 5.754e-05 3.990e-05 2.201e-05 / DUPLICATE | |||||||||||||||||||
| 28550. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1758 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1758 ! Flux pairs: S(1307), S(1307); O2(157), O2(4); O2(157)+S(1307)(+M)=O2(4)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.299e+01 -3.638e-04 -2.532e-04 -1.405e-04 / CHEB/ 1.956e+01 -2.426e-04 -1.688e-04 -9.366e-05 / CHEB/ 6.224e-02 -1.181e-04 -8.216e-05 -4.559e-05 / CHEB/ -7.122e-03 -3.801e-05 -2.644e-05 -1.467e-05 / CHEB/ -8.285e-03 -1.599e-05 -1.112e-05 -6.167e-06 / CHEB/ -2.070e-03 -7.802e-06 -5.426e-06 -3.008e-06 / DUPLICATE | |||||||||||||||||||
| 28575. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1757 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #1757 ! Flux pairs: S(1307), S(1307); O2(157), O2(4); O2(157)+S(1307)(+M)=O2(4)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.260e-01 -2.793e-02 -1.914e-02 -1.035e-02 / CHEB/ 8.506e+00 1.817e-02 1.232e-02 6.548e-03 / CHEB/ 3.468e-01 3.565e-04 2.980e-04 2.106e-04 / CHEB/ 1.080e-01 3.045e-04 2.094e-04 1.140e-04 / CHEB/ 3.646e-02 1.637e-04 1.134e-04 6.245e-05 / CHEB/ 1.234e-02 8.306e-05 5.765e-05 3.186e-05 / DUPLICATE | |||||||||||||||||||
| 30505. | + ![]() |
⇔ | + ![]() |
F_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -2.61 G298 (kcal/mol) = -7.00 |
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| ! Template reaction: F_Abstraction ! Flux pairs: S(125), S(129); CHF2(82), CHF3(42); ! Estimated from node ! Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C CHF2(82)+S(125)=CHF3(42)+S(129) 5.729900e+00 3.761 39.821 | |||||||||||||||||||
| 30559. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1639 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.60
S298 (cal/mol*K) = 9.72 G298 (kcal/mol) = 19.70 |
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| ! PDep reaction: PDepNetwork #1639 ! Flux pairs: 2-BTP(1), S(140); CHF2(82), CF2(43); CHF2(82)+2-BTP(1)(+M)=CF2(43)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.022e+01 -2.879e-01 -1.427e-01 -3.644e-02 / CHEB/ 1.916e+01 3.694e-01 1.714e-01 3.305e-02 / CHEB/ 3.851e-01 -5.770e-02 -1.035e-02 1.335e-02 / CHEB/ 1.193e-01 -3.745e-02 -2.427e-02 -9.969e-03 / CHEB/ 5.521e-02 3.881e-03 -1.035e-03 -3.674e-03 / CHEB/ 2.547e-02 9.262e-03 5.682e-03 2.246e-03 / | |||||||||||||||||||
| 30560. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1639 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20 G298 (kcal/mol) = 52.51 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1639 ! Flux pairs: 2-BTP(1), S(164); CHF2(82), CHF2(82); CHF2(82)+2-BTP(1)(+M)=CHF2(82)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.163e+01 -2.482e-01 -1.291e-01 -3.778e-02 / CHEB/ 2.026e+01 3.223e-01 1.587e-01 3.802e-02 / CHEB/ 4.395e-01 -5.612e-02 -1.488e-02 8.666e-03 / CHEB/ 1.198e-01 -3.068e-02 -2.096e-02 -9.937e-03 / CHEB/ 4.980e-02 4.756e-03 4.191e-04 -2.293e-03 / CHEB/ 2.107e-02 7.809e-03 5.082e-03 2.362e-03 / | |||||||||||||||||||
| 30603. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1837 | |||||||||||||||
|
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| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
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| ! PDep reaction: PDepNetwork #1837 ! Flux pairs: S(161), S(200); S(1606), S(1606); S(1606)+S(161)(+M)=S(1606)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.382e+00 -7.184e-01 -2.536e-01 -1.656e-02 / CHEB/ 1.859e+01 5.522e-01 1.228e-01 -3.908e-02 / CHEB/ -1.245e-01 7.123e-02 7.204e-02 2.365e-02 / CHEB/ -3.822e-02 5.906e-02 2.665e-02 9.813e-03 / CHEB/ -1.304e-02 3.267e-02 1.400e-02 3.258e-03 / CHEB/ -2.343e-02 -1.230e-02 3.915e-04 4.080e-03 / | |||||||||||||||||||
| 30652. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1792 | |||||||||||||||
|
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| H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56 G298 (kcal/mol) = 36.73 |
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| ! PDep reaction: PDepNetwork #1792 ! Flux pairs: CH2CF2(57), CH3O2(448); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.732e+01 -1.669e-04 -1.161e-04 -6.448e-05 / CHEB/ 2.883e+01 -2.562e-05 -1.783e-05 -9.891e-06 / CHEB/ 5.271e-01 -2.541e-05 -1.768e-05 -9.812e-06 / CHEB/ 1.745e-01 -4.373e-05 -3.043e-05 -1.689e-05 / CHEB/ 6.403e-02 -3.732e-05 -2.597e-05 -1.441e-05 / CHEB/ 2.417e-02 -2.150e-05 -1.496e-05 -8.304e-06 / DUPLICATE | |||||||||||||||||||
| 30653. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1792 | |||||||||||||||
|
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| H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = 3.07 G298 (kcal/mol) = 71.81 |
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| ! PDep reaction: PDepNetwork #1792 ! Flux pairs: CH2CF2(57), CF2O2(502); HO2(13), CH3(19); HO2(13)+CH2CF2(57)(+M)=CF2O2(502)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.917e+01 -3.763e-04 -2.619e-04 -1.454e-04 / CHEB/ 2.433e+01 -3.942e-05 -2.740e-05 -1.518e-05 / CHEB/ 2.656e-01 -4.091e-05 -2.845e-05 -1.576e-05 / CHEB/ 6.248e-02 -8.912e-05 -6.199e-05 -3.439e-05 / CHEB/ 1.930e-02 -7.784e-05 -5.415e-05 -3.004e-05 / CHEB/ 6.459e-03 -4.364e-05 -3.036e-05 -1.684e-05 / | |||||||||||||||||||
| 1607. | + ![]() |
⇔ | ![]() |
PDepNetwork #62 | |||||||||||||||
|
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| H298 (kcal/mol) = -20.06
S298 (cal/mol*K) = -39.78 G298 (kcal/mol) = -8.20 |
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| ! PDep reaction: PDepNetwork #62 ! Flux pairs: HO2(13), S(564); 2-BTP(1), S(564); HO2(13)+2-BTP(1)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.889e-02 1.925e+00 -4.483e-02 -1.860e-02 / CHEB/ 4.332e+00 7.997e-02 4.776e-02 1.979e-02 / CHEB/ 1.165e-01 4.313e-03 2.045e-03 4.552e-04 / CHEB/ 2.240e-01 -1.018e-02 -5.620e-03 -1.909e-03 / CHEB/ 1.070e-01 -1.265e-03 -7.394e-04 -3.065e-04 / CHEB/ 4.255e-03 1.780e-03 9.395e-04 2.856e-04 / | |||||||||||||||||||
| 2739. | + ![]() |
⇔ | ![]() |
PDepNetwork #126 | |||||||||||||||
|
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| H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -47.42 G298 (kcal/mol) = -13.00 |
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| ! PDep reaction: PDepNetwork #126 ! Flux pairs: O2(4), S(564); S(140), S(564); O2(4)+S(140)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 1.223e+00 -1.043e-01 -5.664e-04 / CHEB/ -2.043e+00 8.697e-01 8.653e-02 -9.520e-03 / CHEB/ -6.494e-01 6.993e-03 3.790e-02 1.061e-02 / CHEB/ -2.284e-02 -8.166e-02 -1.228e-02 1.386e-03 / CHEB/ 5.269e-02 -2.343e-02 -7.621e-03 -1.678e-03 / CHEB/ 3.362e-04 1.178e-03 -6.046e-04 -2.519e-04 / | |||||||||||||||||||
| 30705. | ![]() |
⇔ | + ![]() |
PDepNetwork #1848 | |||||||||||||||
|
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| H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 35.01 G298 (kcal/mol) = 7.56 |
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| ! PDep reaction: PDepNetwork #1848 ! Flux pairs: S(564), HBR(92); S(564), S(162); S(564)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.207e+01 1.997e+00 -2.352e-03 -1.298e-03 / CHEB/ 1.627e+01 4.595e-03 3.185e-03 1.756e-03 / CHEB/ -4.851e-03 -1.600e-03 -1.106e-03 -6.077e-04 / CHEB/ 9.203e-02 2.702e-05 1.653e-05 7.100e-06 / CHEB/ 3.080e-03 1.287e-04 8.977e-05 5.001e-05 / CHEB/ -5.258e-02 5.318e-05 3.708e-05 2.065e-05 / | |||||||||||||||||||
| 30753. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1791 | |||||||||||||||
|
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| H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56 G298 (kcal/mol) = 36.73 |
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| ! PDep reaction: PDepNetwork #1791 ! Flux pairs: CH2CF2(57), CH3O2(448); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.111e+01 -8.620e-04 -5.983e-04 -3.306e-04 / CHEB/ 2.531e+01 -1.380e-03 -9.575e-04 -5.287e-04 / CHEB/ 8.278e-01 -1.018e-03 -7.059e-04 -3.892e-04 / CHEB/ 2.476e-01 -7.648e-04 -5.298e-04 -2.918e-04 / CHEB/ 7.423e-02 -5.565e-04 -3.852e-04 -2.120e-04 / CHEB/ 1.786e-02 -3.681e-04 -2.546e-04 -1.399e-04 / DUPLICATE | |||||||||||||||||||
| 30786. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = 4.92 G298 (kcal/mol) = -49.27 |
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| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2O(20), HCO(17); ! Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] ! family: H_Abstraction F(37)+CH2O(20)=HF(38)+HCO(17) 6.000000e+13 0.000 2.000 | |||||||||||||||||||
| 19399. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = -15.00 G298 (kcal/mol) = -45.46 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C3H3(5625)+S(140)=2-BTP(1)+C#CC(4416) 2.038869e+18 -1.804 2.841 | |||||||||||||||||||
| 19409. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76 G298 (kcal/mol) = -27.57 |
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| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); OH(2), H2O(5); ! Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] ! family: H_Abstraction OH(2)+C#CC(4416)=H2O(5)+C3H3(5625) 1.256000e+04 2.794 0.153 | |||||||||||||||||||
| 19415. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -40.66 |
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| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+C3H3(5625)=O2(4)+C#CC(4416) 2.147070e+06 1.632 0.473 | |||||||||||||||||||
| 19439. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -6.69 G298 (kcal/mol) = -47.96 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(220), CF3CCH(84); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+C3H3(5625)=CF3CCH(84)+C#CC(4416) 2.000000e+12 0.000 1.956 | |||||||||||||||||||
| 19441. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -50.50
S298 (cal/mol*K) = -7.23 G298 (kcal/mol) = -48.35 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+C3H3(5625)=CF3CCH(84)+C#CC(4416) 1.359246e+18 -1.804 2.749 | |||||||||||||||||||
| 19447. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -7.30 G298 (kcal/mol) = -2.44 |
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| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+C3H3(5625)=BR(90)+C#CC(4416) 3.499860e+16 -1.577 0.000 | |||||||||||||||||||
| 19453. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.80
S298 (cal/mol*K) = 0.43 G298 (kcal/mol) = -13.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C#CC(4416)=CHF3(42)+C3H3(5625) 5.533710e-05 5.145 1.333 | |||||||||||||||||||
| 19463. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25 G298 (kcal/mol) = 12.88 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); CH4(3), CH3(19); ! Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] ! family: H_Abstraction CH4(3)+C3H3(5625)=CH3(19)+C#CC(4416) 2.864000e-02 4.340 19.300 | |||||||||||||||||||
| 19514. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45 G298 (kcal/mol) = 13.81 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); H2(10), H(8); ! Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] ! family: H_Abstraction H2(10)+C3H3(5625)=H(8)+C#CC(4416) 3.056000e+00 3.503 15.039 | |||||||||||||||||||
| 19550. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.15
S298 (cal/mol*K) = -2.96 G298 (kcal/mol) = -7.27 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C#CC(4416)=CBr(461)+C3H3(5625) 6.427140e-06 5.322 3.858 | |||||||||||||||||||
| 19564. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34 G298 (kcal/mol) = -69.43 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C3H3(5625)=CH2O(20)+C#CC(4416) 7.230000e+13 0.000 0.183 | |||||||||||||||||||
| 19572. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29 G298 (kcal/mol) = -53.80 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+C3H3(5625)=C2H4(30)+C#CC(4416) 1.142259e+14 -0.413 0.000 | |||||||||||||||||||
| 19583. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.73
S298 (cal/mol*K) = -10.46 G298 (kcal/mol) = -50.62 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(463)=C#CC(4416)+S(1503) 4.821760e+12 -0.063 0.169 | |||||||||||||||||||
| 19598. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04 G298 (kcal/mol) = -73.94 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(5625), C#CC(4416); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+C3H3(5625)=CO(15)+C#CC(4416) 6.000000e+13 -0.000 0.441 | |||||||||||||||||||
| 33921. | + ![]() |
⇔ | ![]() |
PDepNetwork #2141 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06 G298 (kcal/mol) = -83.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2141 ! Flux pairs: H(8), C#CC(4416); C3H3(5625), C#CC(4416); H(8)+C3H3(5625)(+M)=C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 / CHEB/ -6.044e-01 5.410e-01 -7.254e-02 -1.330e-03 / CHEB/ -4.327e-01 3.146e-01 -1.215e-02 -8.548e-03 / CHEB/ -2.478e-01 1.324e-01 1.586e-02 -5.187e-03 / CHEB/ -1.202e-01 3.687e-02 1.514e-02 2.070e-04 / CHEB/ -4.963e-02 2.306e-03 6.455e-03 2.035e-03 / | |||||||||||||||||||
| 32230. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1898 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -18.12 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1898 ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(157); HO2(13)+C3H3(5625)(+M)=O2(157)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.192e-01 -7.594e-03 -5.266e-03 -2.906e-03 / CHEB/ 8.191e+00 3.320e-03 2.297e-03 1.262e-03 / CHEB/ 2.042e-01 8.158e-04 5.663e-04 3.130e-04 / CHEB/ 3.963e-02 5.155e-04 3.575e-04 1.973e-04 / CHEB/ 3.082e-03 2.195e-04 1.525e-04 8.445e-05 / CHEB/ -4.708e-03 9.431e-05 6.564e-05 3.644e-05 / | |||||||||||||||||||
| 33922. | + ![]() |
⇔ | ![]() |
PDepNetwork #2141 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98 G298 (kcal/mol) = -38.31 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2141 ! Flux pairs: H(8), C3H4(5626); C3H3(5625), C3H4(5626); H(8)+C3H3(5625)(+M)=C3H4(5626)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.183e+01 3.814e-01 -7.368e-02 -4.031e-03 / CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 / CHEB/ -1.709e-02 3.485e-01 -1.385e-02 -1.559e-02 / CHEB/ -1.187e-01 1.321e-01 1.781e-02 -7.401e-03 / CHEB/ -1.299e-01 2.758e-02 1.565e-02 6.959e-04 / CHEB/ -9.562e-02 -3.999e-03 5.818e-03 2.804e-03 / | |||||||||||||||||||
| 32060. | + ![]() |
⇔ | ![]() |
PDepNetwork #2062 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -41.98 G298 (kcal/mol) = -74.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2062 ! Flux pairs: CF3(45), S(3200); C3H3(5625), S(3200); CF3(45)+C3H3(5625)(+M)=S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.490e+00 1.065e+00 -2.138e-01 2.011e-02 / CHEB/ 5.194e-01 7.952e-01 9.136e-02 -5.637e-02 / CHEB/ -2.718e-01 1.829e-01 9.859e-02 5.674e-03 / CHEB/ -1.591e-01 -2.175e-02 2.595e-02 1.939e-02 / CHEB/ -3.495e-02 -4.712e-02 -1.083e-02 7.574e-03 / CHEB/ 1.858e-02 -2.327e-02 -1.360e-02 -1.875e-03 / | |||||||||||||||||||
| 30773. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.10 G298 (kcal/mol) = -12.91 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+C#CC(4416)=OH(2)+C3H3(5625) 9.900000e+08 1.500 7.886 | |||||||||||||||||||
| 30817. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = -0.51 G298 (kcal/mol) = -18.57 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+C#CC(4416)=2-BTP(1)+C3H3(5625) 3.710820e-11 6.857 0.266 | |||||||||||||||||||
| 31021. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = 5.24 G298 (kcal/mol) = -45.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C#CC(4416), C3H3(5625); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C#CC(4416)=HF(38)+C3H3(5625) 2.736384e+09 1.344 0.000 | |||||||||||||||||||
| 31059. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65 G298 (kcal/mol) = 8.24 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); C3H3(5625), C#CC(4416); ! Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] ! family: H_Abstraction C2H6(31)+C3H3(5625)=C2H5(32)+C#CC(4416) 4.464000e-02 4.340 15.900 | |||||||||||||||||||
| 31074. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32 G298 (kcal/mol) = -3.62 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); C3H3(5625), C#CC(4416); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+C3H3(5625)=HCO(17)+C#CC(4416) 6.050480e+03 2.718 18.553 | |||||||||||||||||||
| 27700. | + ![]() |
⇔ | ![]() |
PDepNetwork #1641 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.00
S298 (cal/mol*K) = -36.05 G298 (kcal/mol) = -29.25 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1641 ! Flux pairs: O2(4), S(1490); CHF2(82), S(1490); O2(4)+CHF2(82)(+M)=S(1490)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.150e+01 9.223e-01 -1.593e-01 5.473e-03 / CHEB/ -1.111e+00 7.420e-01 3.402e-02 -2.661e-02 / CHEB/ -5.010e-01 1.940e-01 5.862e-02 8.380e-04 / CHEB/ -1.880e-01 2.487e-02 1.926e-02 6.215e-03 / CHEB/ -4.766e-02 -1.241e-02 7.898e-04 2.395e-03 / CHEB/ 2.430e-03 -1.174e-02 -2.906e-03 -3.747e-05 / | |||||||||||||||||||
| 32071. | + ![]() |
⇔ | ![]() |
PDepNetwork #275 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -38.13 G298 (kcal/mol) = -44.16 |
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| ! PDep reaction: PDepNetwork #275 ! Flux pairs: HO2(13), S(1490); CF2(43), S(1490); HO2(13)+CF2(43)(+M)=S(1490)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.053e+00 1.986e+00 -9.662e-03 -5.278e-03 / CHEB/ 7.112e+00 1.362e-02 9.360e-03 5.085e-03 / CHEB/ 2.725e-01 3.263e-04 2.504e-04 1.603e-04 / CHEB/ 1.026e-01 -6.535e-04 -4.494e-04 -2.445e-04 / CHEB/ 6.383e-02 -4.407e-04 -3.060e-04 -1.692e-04 / CHEB/ 4.219e-02 -1.414e-04 -9.911e-05 -5.567e-05 / | |||||||||||||||||||
| 32073. | + ![]() |
⇔ | + ![]() |
PDepNetwork #275 | |||||||||||||||
|
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| H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = -10.16 G298 (kcal/mol) = 55.52 |
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| ! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CF2O2(502); HO2(13), H(8); HO2(13)+CF2(43)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.253e+01 -3.453e-03 -2.398e-03 -1.326e-03 / CHEB/ 1.863e+01 3.308e-03 2.296e-03 1.268e-03 / CHEB/ 6.579e-01 1.928e-04 1.353e-04 7.610e-05 / CHEB/ 2.103e-01 -1.741e-04 -1.208e-04 -6.664e-05 / CHEB/ 6.378e-02 -1.242e-04 -8.639e-05 -4.791e-05 / CHEB/ 1.949e-02 -3.824e-05 -2.667e-05 -1.486e-05 / | |||||||||||||||||||
| 32074. | + ![]() |
⇔ | + ![]() |
PDepNetwork #275 | |||||||||||||||
|
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| H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48 G298 (kcal/mol) = -91.11 |
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| ! PDep reaction: PDepNetwork #275 ! Flux pairs: CF2(43), CF2O(49); HO2(13), OH(2); HO2(13)+CF2(43)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.386e-01 -1.329e-02 -9.163e-03 -5.007e-03 / CHEB/ 8.141e+00 1.345e-02 9.245e-03 5.027e-03 / CHEB/ 6.012e-01 1.085e-04 1.000e-04 7.781e-05 / CHEB/ 1.802e-01 -6.989e-04 -4.816e-04 -2.629e-04 / CHEB/ 5.795e-02 -4.018e-04 -2.795e-04 -1.550e-04 / CHEB/ 1.823e-02 -1.026e-04 -7.220e-05 -4.083e-05 / | |||||||||||||||||||
| 32081. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -13.92 G298 (kcal/mol) = -61.77 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF2O2(502), S(1490); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+S(140)=S(1490)+2-BTP(1) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 32090. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -58.85
S298 (cal/mol*K) = -6.28 G298 (kcal/mol) = -56.98 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CF2O2(502), S(1490); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C HO2(13)+CF2O2(502)=O2(4)+S(1490) 6.582530e+01 3.364 0.000 | |||||||||||||||||||
| 32094. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -65.95
S298 (cal/mol*K) = -5.61 G298 (kcal/mol) = -64.28 |
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| ! Template reaction: Disproportionation ! Flux pairs: CF2O2(502), S(1490); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF2O2(502)+S(220)=S(1490)+CF3CCH(84) 2.000000e+12 0.000 0.409 | |||||||||||||||||||
| 32095. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.49
S298 (cal/mol*K) = -6.15 G298 (kcal/mol) = -64.66 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF2O2(502), S(1490); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF2O2(502)+S(127)=S(1490)+CF3CCH(84) 4.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 32104. | ![]() |
⇔ | + ![]() |
PDepNetwork #2071 | |||||||||||||||
|
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| H298 (kcal/mol) = 108.01
S298 (cal/mol*K) = 27.97 G298 (kcal/mol) = 99.68 |
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| ! PDep reaction: PDepNetwork #2071 ! Flux pairs: S(1490), H(8); S(1490), CF2O2(502); S(1490)(+M)=H(8)+CF2O2(502)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.269e+01 1.996e+00 -2.544e-03 -1.407e-03 / CHEB/ 3.447e+01 3.262e-03 2.263e-03 1.250e-03 / CHEB/ -7.350e-02 2.561e-04 1.792e-04 1.003e-04 / CHEB/ -3.872e-02 -1.449e-04 -1.004e-04 -5.534e-05 / CHEB/ 7.129e-03 -1.320e-04 -9.176e-05 -5.085e-05 / CHEB/ 1.981e-02 -5.383e-05 -3.750e-05 -2.085e-05 / | |||||||||||||||||||
| 32105. | ![]() |
⇔ | + ![]() |
PDepNetwork #2071 | |||||||||||||||
|
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| H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 31.65 G298 (kcal/mol) = -46.95 |
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| ! PDep reaction: PDepNetwork #2071 ! Flux pairs: S(1490), OH(2); S(1490), CF2O(49); S(1490)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.101e+00 7.930e-01 -7.578e-02 -1.013e-02 / CHEB/ 1.119e+01 8.812e-01 1.259e-02 -1.927e-02 / CHEB/ -5.290e-01 2.679e-01 4.220e-02 6.935e-03 / CHEB/ -1.933e-01 3.418e-02 1.091e-02 1.014e-02 / CHEB/ -3.567e-02 -1.611e-02 -4.854e-03 3.736e-03 / CHEB/ 1.672e-02 -1.529e-02 -5.383e-03 1.494e-04 / | |||||||||||||||||||
| 25879. | + ![]() |
⇔ | ![]() |
PDepNetwork #1516 | |||||||||||||||
|
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| H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20 G298 (kcal/mol) = -16.87 |
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| ! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(7538); S(5016), S(7538); O2(4)+S(5016)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.422e+00 -1.108e+00 -1.490e-01 2.088e-02 / CHEB/ 3.886e-01 9.225e-01 2.138e-02 -4.254e-02 / CHEB/ -2.989e-01 2.148e-01 9.243e-02 -7.129e-03 / CHEB/ -1.019e-01 -4.692e-03 3.117e-02 1.513e-02 / CHEB/ 2.014e-02 -1.463e-02 -1.668e-03 7.543e-03 / CHEB/ 2.621e-02 -8.196e-03 -1.182e-03 1.063e-03 / DUPLICATE | |||||||||||||||||||
| 25943. | + ![]() |
⇔ | ![]() |
PDepNetwork #1515 | |||||||||||||||
|
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| H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20 G298 (kcal/mol) = -16.87 |
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| ! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(7538); S(5016), S(7538); O2(4)+S(5016)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.736e+00 -3.043e-01 -3.378e-01 2.016e-02 / CHEB/ -2.712e-01 1.395e+00 2.751e-02 -5.144e-02 / CHEB/ -6.525e-01 3.757e-01 1.075e-01 3.183e-03 / CHEB/ -3.396e-01 9.574e-02 5.013e-02 8.213e-03 / CHEB/ -1.562e-01 6.881e-02 1.522e-02 -7.506e-04 / CHEB/ -8.586e-02 4.211e-02 8.262e-03 -1.857e-03 / DUPLICATE | |||||||||||||||||||
| 32221. | ![]() |
⇔ | ![]() |
PDepNetwork #2077 | |||||||||||||||
|
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| H298 (kcal/mol) = -0.49
S298 (cal/mol*K) = 3.65 G298 (kcal/mol) = -1.57 |
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| ! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(7538), S(7372); S(7538)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.107e+00 5.749e-01 -1.024e-01 1.263e-02 / CHEB/ 3.523e+00 8.833e-01 -1.024e-01 -7.522e-04 / CHEB/ -6.165e-01 4.548e-01 1.889e-02 -1.547e-02 / CHEB/ -4.128e-01 1.930e-01 4.506e-02 -5.454e-03 / CHEB/ -2.573e-01 9.005e-02 2.335e-02 2.788e-03 / CHEB/ -1.519e-01 4.471e-02 7.060e-03 2.478e-03 / | |||||||||||||||||||
| 32231. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1898 | |||||||||||||||
|
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| H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -40.66 |
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| ! PDep reaction: PDepNetwork #1898 ! Flux pairs: C3H3(5625), C#CC(4416); HO2(13), O2(4); HO2(13)+C3H3(5625)(+M)=O2(4)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.879e-01 -7.584e-03 -5.259e-03 -2.902e-03 / CHEB/ 7.982e+00 3.309e-03 2.289e-03 1.257e-03 / CHEB/ 1.905e-01 7.831e-04 5.437e-04 3.006e-04 / CHEB/ 5.617e-02 4.817e-04 3.340e-04 1.843e-04 / CHEB/ 1.261e-02 1.952e-04 1.356e-04 7.511e-05 / CHEB/ -1.019e-03 8.077e-05 5.622e-05 3.122e-05 / | |||||||||||||||||||
| 32354. | ![]() |
⇔ | ![]() |
PDepNetwork #2083 | |||||||||||||||
|
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| H298 (kcal/mol) = -17.02
S298 (cal/mol*K) = 1.81 G298 (kcal/mol) = -17.56 |
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| ! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), S(3200); S(6456)(+M)=S(3200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.376e-01 3.668e-01 -1.332e-01 -3.248e-02 / CHEB/ 1.033e+01 8.559e-01 -4.936e-02 1.372e-02 / CHEB/ -4.136e-01 4.861e-01 4.539e-05 -5.132e-03 / CHEB/ -2.666e-01 1.625e-01 2.059e-02 -1.081e-02 / CHEB/ -1.244e-01 2.337e-02 2.205e-02 -1.283e-03 / CHEB/ -5.217e-02 4.075e-04 1.136e-02 4.935e-03 / | |||||||||||||||||||
| 26566. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = 0.12 G298 (kcal/mol) = -9.64 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+S(130)=CHF2(82)+2-BTP(1) 1.398270e-04 4.997 3.002 | |||||||||||||||||||
| 26572. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 0.38 G298 (kcal/mol) = -3.95 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+CH3(19)=CHF2(82)+CH4(3) 1.196030e-04 5.337 6.832 | |||||||||||||||||||
| 26581. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = 3.40 G298 (kcal/mol) = -18.64 |
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| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] ! family: H_Abstraction OH(2)+CH2F2(41)=H2O(5)+CHF2(82) 1.906990e+03 3.172 0.912 | |||||||||||||||||||
| 26583. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = 7.93 G298 (kcal/mol) = 11.37 |
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| ! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); CH2F2(41), CHF2(82); ! Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] ! family: H_Abstraction BR(90)+CH2F2(41)=HBR(92)+CHF2(82) 2.380000e+13 0.000 16.580 | |||||||||||||||||||
| 26654. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -4.68
S298 (cal/mol*K) = 1.06 G298 (kcal/mol) = -5.00 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] ! family: H_Abstraction CF3(45)+CH2F2(41)=CHF2(82)+CHF3(42) 7.175890e-08 6.088 4.767 | |||||||||||||||||||
| 26663. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -0.97
S298 (cal/mol*K) = 2.32 G298 (kcal/mol) = -1.66 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CBr(461), CH2Br(453); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CBr(461)=CH2Br(453)+CH2F2(41) 2.014599e-01 4.031 9.868 | |||||||||||||||||||
| 27688. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -3.07
S298 (cal/mol*K) = 6.09 G298 (kcal/mol) = -4.88 |
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| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] ! family: H_Abstraction H(8)+CH2F2(41)=H2(10)+CHF2(82) 2.324590e+01 3.749 4.998 | |||||||||||||||||||
| 27689. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -34.97
S298 (cal/mol*K) = 5.87 G298 (kcal/mol) = -36.72 |
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| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2F2(41), CHF2(82); ! Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] ! family: H_Abstraction F(37)+CH2F2(41)=HF(38)+CHF2(82) 3.130000e+14 0.000 4.647 | |||||||||||||||||||
| 29447. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = 1.02 G298 (kcal/mol) = -0.69 |
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| ! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C ! Multiplied by reaction path degeneracy 6.0 CHF2(82)+C2H6(31)=CH2F2(41)+C2H5(32) 6.667200e+00 3.653 10.142 | |||||||||||||||||||
| 29452. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.95 G298 (kcal/mol) = -12.55 |
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| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] ! family: H_Abstraction CHF2(82)+CH2O(20)=HCO(17)+CH2F2(41) 1.136640e-05 5.350 3.208 | |||||||||||||||||||
| 30511. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = -8.00 G298 (kcal/mol) = -49.59 |
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| ! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CHF2(82), CH2F2(41); ! Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] ! family: H_Abstraction HO2(13)+CHF2(82)=O2(4)+CH2F2(41) 1.260000e+13 0.000 4.990 | |||||||||||||||||||
| 30527. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -0.64 G298 (kcal/mol) = -8.93 |
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| ! Template reaction: H_Abstraction ! Flux pairs: C#CC(4416), C3H3(5625); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C#CC(4416)=CH2F2(41)+C3H3(5625) 1.934574e-05 5.075 3.655 | |||||||||||||||||||
| 32343. | + ![]() |
⇔ | ![]() |
PDepNetwork #246 | |||||||||||||||
|
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| H298 (kcal/mol) = -61.62
S298 (cal/mol*K) = -29.86 G298 (kcal/mol) = -52.73 |
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| ! PDep reaction: PDepNetwork #246 ! Flux pairs: H2(10), CH2F2(41); CF2(43), CH2F2(41); H2(10)+CF2(43)(+M)=CH2F2(41)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.292e+00 2.776e-01 -4.870e-02 2.039e-03 / CHEB/ 9.700e+00 4.763e-01 -7.173e-02 -7.779e-04 / CHEB/ 7.909e-02 3.038e-01 -2.297e-02 -7.008e-03 / CHEB/ -7.464e-02 1.449e-01 8.755e-03 -6.365e-03 / CHEB/ -6.252e-02 5.024e-02 1.486e-02 -1.678e-03 / CHEB/ -3.533e-02 1.077e-02 8.842e-03 1.454e-03 / | |||||||||||||||||||
| 32344. | + ![]() |
⇔ | + ![]() |
PDepNetwork #246 | |||||||||||||||
|
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| H298 (kcal/mol) = 39.52
S298 (cal/mol*K) = -0.17 G298 (kcal/mol) = 39.56 |
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| ! PDep reaction: PDepNetwork #246 ! Flux pairs: CF2(43), CHF2(82); H2(10), H(8); H2(10)+CF2(43)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.436e+01 -8.232e-01 -2.391e-01 5.602e-03 / CHEB/ 1.552e+01 6.550e-01 1.206e-01 -4.572e-02 / CHEB/ 8.771e-02 1.541e-01 8.324e-02 1.175e-02 / CHEB/ 1.723e-02 1.194e-02 2.254e-02 1.420e-02 / CHEB/ -4.610e-03 -1.674e-02 -8.505e-04 5.442e-03 / CHEB/ -4.721e-03 -1.218e-02 -4.822e-03 3.330e-04 / | |||||||||||||||||||
| 32347. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -59.07
S298 (cal/mol*K) = -7.32 G298 (kcal/mol) = -56.89 |
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| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CHF2(82)+S(220)=CH2F2(41)+CF3CCH(84) 2.000000e+12 0.000 0.914 | |||||||||||||||||||
| 32348. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -59.62
S298 (cal/mol*K) = -7.87 G298 (kcal/mol) = -57.28 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(127)=CH2F2(41)+CF3CCH(84) 4.000000e+13 -0.000 0.185 | |||||||||||||||||||
| 32352. | ![]() |
⇔ | + ![]() |
PDepNetwork #2088 | |||||||||||||||
|
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| H298 (kcal/mol) = 101.14
S298 (cal/mol*K) = 29.69 G298 (kcal/mol) = 92.29 |
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| ! PDep reaction: PDepNetwork #2088 ! Flux pairs: CH2F2(41), H(8); CH2F2(41), CHF2(82); CH2F2(41)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.775e+01 1.050e+00 -2.675e-01 1.119e-02 / CHEB/ 3.395e+01 5.550e-01 6.864e-02 -5.326e-02 / CHEB/ -3.799e-01 1.661e-01 6.707e-02 -2.347e-03 / CHEB/ -2.174e-01 4.932e-02 2.869e-02 7.139e-03 / CHEB/ -1.084e-01 8.391e-03 9.280e-03 5.087e-03 / CHEB/ -5.053e-02 -1.761e-03 1.653e-03 2.165e-03 / | |||||||||||||||||||
| 32355. | ![]() |
⇔ | + ![]() |
PDepNetwork #2083 | |||||||||||||||
|
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| H298 (kcal/mol) = 70.05
S298 (cal/mol*K) = 43.79 G298 (kcal/mol) = 57.00 |
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| ! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), CF3(45); S(6456), C3H3(5625); S(6456)(+M)=CF3(45)+C3H3(5625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.788e+01 3.510e-01 -3.311e-01 -2.636e-02 / CHEB/ 2.275e+01 1.323e+00 1.643e-01 -8.378e-03 / CHEB/ -3.636e-01 3.028e-01 9.144e-02 6.185e-03 / CHEB/ -2.064e-01 -1.264e-02 2.462e-02 1.113e-03 / CHEB/ -8.074e-02 -4.828e-02 8.094e-04 3.358e-03 / CHEB/ -3.777e-02 -2.525e-02 -2.451e-03 4.162e-03 / | |||||||||||||||||||
| 32376. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -15.64 G298 (kcal/mol) = -54.39 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CH2F2(41)+2-BTP(1) 3.000000e+13 -0.000 0.157 | |||||||||||||||||||
| 32422. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -65.10
S298 (cal/mol*K) = -7.93 G298 (kcal/mol) = -62.73 |
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| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H5(32)=CH2F2(41)+C2H4(30) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 32427. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -8.67 G298 (kcal/mol) = -82.87 |
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| ! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CHF2(82), CH2F2(41); ! Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl] ! family: CO_Disproportionation CHF2(82)+HCO(17)=CO(15)+CH2F2(41) 9.000000e+13 0.000 0.000 | |||||||||||||||||||
| 23060. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
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| H298 (kcal/mol) = -86.58
S298 (cal/mol*K) = -52.52 G298 (kcal/mol) = -70.93 |
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| ! Template reaction: R_Recombination ! Flux pairs: CH2Br(453), S(6728); S(410), S(6728); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R ! Ea raised from -1.1 to 0.0 kJ/mol. CH2Br(453)+S(410)=S(6728) 9.139920e+14 -0.109 0.000 | |||||||||||||||||||
| 25876. | + ![]() |
⇔ | ![]() |
PDepNetwork #1516 | |||||||||||||||
|
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| H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70 G298 (kcal/mol) = -9.48 |
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| ! PDep reaction: PDepNetwork #1516 ! Flux pairs: O2(4), S(588); S(5016), S(588); O2(4)+S(5016)(+M)=S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.331e-01 -1.087e-01 -6.825e-02 -3.136e-02 / CHEB/ 9.364e+00 1.236e-01 7.508e-02 3.211e-02 / CHEB/ -6.711e-02 -2.357e-02 -1.195e-02 -2.796e-03 / CHEB/ -2.965e-03 1.249e-04 -6.899e-04 -1.015e-03 / CHEB/ 8.256e-04 6.462e-03 4.144e-03 1.970e-03 / CHEB/ -2.282e-03 1.416e-03 1.114e-03 7.305e-04 / DUPLICATE | |||||||||||||||||||
| 25938. | + ![]() |
⇔ | ![]() |
PDepNetwork #1515 | |||||||||||||||
|
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| H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70 G298 (kcal/mol) = -9.48 |
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| ! PDep reaction: PDepNetwork #1515 ! Flux pairs: O2(4), S(588); S(5016), S(588); O2(4)+S(5016)(+M)=S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 9.425e-01 -1.154e-01 3.044e-03 / CHEB/ -7.209e-01 9.503e-01 2.243e-02 -2.488e-02 / CHEB/ -3.937e-01 1.638e-01 7.132e-02 4.398e-03 / CHEB/ -1.272e-01 -3.032e-02 1.834e-02 1.034e-02 / CHEB/ -6.400e-02 -1.818e-02 -5.368e-04 2.842e-03 / CHEB/ -4.695e-02 -6.037e-03 8.301e-04 7.900e-04 / DUPLICATE | |||||||||||||||||||
| 32727. | ![]() |
⇔ | ![]() |
PDepNetwork #2096 | |||||||||||||||
|
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| H298 (kcal/mol) = -9.81
S298 (cal/mol*K) = -2.85 G298 (kcal/mol) = -8.96 |
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| ! PDep reaction: PDepNetwork #2096 ! Flux pairs: S(588), S(7372); S(588)(+M)=S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.389e+00 -4.985e-01 -1.978e-01 3.542e-02 / CHEB/ 3.518e+00 1.611e+00 8.660e-02 -3.314e-02 / CHEB/ -1.051e+00 5.839e-01 1.487e-01 1.307e-02 / CHEB/ -5.350e-01 2.027e-01 7.039e-02 2.254e-02 / CHEB/ -2.210e-01 1.114e-01 2.833e-02 9.969e-03 / CHEB/ -1.117e-01 6.203e-02 2.118e-02 5.136e-03 / | |||||||||||||||||||
| 32730. | ![]() |
⇔ | ![]() |
PDepNetwork #2096 | |||||||||||||||
|
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| H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = -6.50 G298 (kcal/mol) = -7.39 |
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| ! PDep reaction: PDepNetwork #2096 ! Flux pairs: S(588), S(7538); S(588)(+M)=S(7538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.271e+00 1.054e+00 -1.627e-01 6.368e-03 / CHEB/ 3.084e+00 1.178e+00 8.677e-03 -4.869e-02 / CHEB/ -9.050e-01 5.094e-01 5.278e-02 8.164e-04 / CHEB/ -4.955e-01 1.931e-01 2.628e-02 7.617e-03 / CHEB/ -2.675e-01 8.103e-02 1.111e-02 -2.150e-03 / CHEB/ -1.483e-01 3.568e-02 7.967e-03 -3.208e-03 / | |||||||||||||||||||
| 32673. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -80.15
S298 (cal/mol*K) = -5.98 G298 (kcal/mol) = -78.36 |
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| ! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3O(27)=CH2F2(41)+CH2O(20) 1.668729e+08 1.589 0.000 | |||||||||||||||||||
| 33107. | + ![]() |
⇔ | ![]() |
PDepNetwork #2099 | |||||||||||||||
|
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| H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = -33.40 G298 (kcal/mol) = 10.58 |
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| ! PDep reaction: PDepNetwork #2099 ! Flux pairs: OH(2), S(564); S(161), S(564); OH(2)+S(161)(+M)=S(564)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.160e+00 1.766e+00 -1.337e-01 -5.157e-02 / CHEB/ 1.086e+01 2.090e-01 1.083e-01 3.211e-02 / CHEB/ 2.055e-01 -4.840e-02 -1.796e-02 1.060e-03 / CHEB/ 2.411e-01 3.335e-02 1.632e-02 4.133e-03 / CHEB/ 6.385e-02 3.030e-02 1.748e-02 6.508e-03 / CHEB/ -3.297e-02 -2.777e-03 -6.197e-04 6.852e-04 / | |||||||||||||||||||
| 33109. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2099 | |||||||||||||||
|
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| H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58 G298 (kcal/mol) = 71.29 |
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| ! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.610e+01 -1.221e-02 -8.394e-03 -4.568e-03 / CHEB/ 2.510e+01 -1.350e-02 -9.252e-03 -5.004e-03 / CHEB/ -5.051e-02 -2.207e-03 -1.508e-03 -8.107e-04 / CHEB/ -8.152e-02 5.462e-03 3.734e-03 2.012e-03 / CHEB/ -5.078e-02 6.053e-03 4.124e-03 2.209e-03 / CHEB/ -2.892e-02 2.519e-03 1.705e-03 9.021e-04 / DUPLICATE | |||||||||||||||||||
| 33110. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2099 | |||||||||||||||
|
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| H298 (kcal/mol) = 27.76
S298 (cal/mol*K) = 14.02 G298 (kcal/mol) = 23.58 |
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| ! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(140); OH(2), O2(4); OH(2)+S(161)(+M)=O2(4)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.265e+00 -1.529e-01 -9.214e-02 -3.958e-02 / CHEB/ 1.275e+01 1.407e-01 7.800e-02 2.750e-02 / CHEB/ 3.446e-01 -5.162e-02 -2.531e-02 -5.900e-03 / CHEB/ 1.132e-01 2.964e-02 1.570e-02 4.957e-03 / CHEB/ 2.939e-02 2.065e-02 1.338e-02 6.379e-03 / CHEB/ -2.949e-03 -1.714e-03 -6.074e-04 1.811e-04 / | |||||||||||||||||||
| 33111. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2099 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = 1.61 G298 (kcal/mol) = 18.14 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(161), S(162); OH(2), HBR(92); OH(2)+S(161)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.864e+01 -2.093e-02 -1.438e-02 -7.804e-03 / CHEB/ 1.989e+01 -7.990e-03 -5.362e-03 -2.796e-03 / CHEB/ 7.296e-01 -7.942e-04 -5.695e-04 -3.312e-04 / CHEB/ 2.015e-01 9.576e-03 6.475e-03 3.423e-03 / CHEB/ 5.512e-02 7.948e-03 5.361e-03 2.821e-03 / CHEB/ 4.724e-03 1.884e-03 1.268e-03 6.646e-04 / | |||||||||||||||||||
| 33199. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2100 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2100 ! Flux pairs: S(161), S(200); OH(2), OH(2); OH(2)+S(161)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.854e+00 -2.105e-01 -1.282e-01 -5.520e-02 / CHEB/ 1.885e+01 8.641e-02 4.921e-02 1.786e-02 / CHEB/ -3.896e-03 2.430e-02 1.610e-02 8.127e-03 / CHEB/ 3.235e-03 5.467e-02 3.043e-02 1.040e-02 / CHEB/ -6.206e-03 2.542e-02 1.486e-02 5.794e-03 / CHEB/ -1.721e-02 -5.842e-03 -2.405e-03 7.450e-05 / | |||||||||||||||||||
| 33200. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2100 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58 G298 (kcal/mol) = 71.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2100 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.490e+01 -1.305e-01 -8.422e-02 -4.084e-02 / CHEB/ 2.430e+01 3.357e-02 2.124e-02 9.888e-03 / CHEB/ -1.798e-01 1.445e-02 9.405e-03 4.634e-03 / CHEB/ -7.832e-02 4.250e-02 2.570e-02 1.085e-02 / CHEB/ -3.867e-02 2.184e-02 1.339e-02 5.834e-03 / CHEB/ -2.814e-02 -2.683e-03 -1.288e-03 -2.074e-04 / DUPLICATE | |||||||||||||||||||
| 33272. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -6.95 G298 (kcal/mol) = -90.26 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: CF2O2(502), S(1490); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C CF2O2(502)+HCO(17)=CO(15)+S(1490) 2.000000e+12 -0.000 0.000 | |||||||||||||||||||
| 33444. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1721 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 48.79
S298 (cal/mol*K) = 3.13 G298 (kcal/mol) = 47.86 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1721 ! Flux pairs: CH2CF2(57), S(125); BR(90), F(37); BR(90)+CH2CF2(57)(+M)=F(37)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.094e+01 -3.249e-03 -2.256e-03 -1.248e-03 / CHEB/ 1.970e+01 -2.611e-03 -1.811e-03 -9.993e-04 / CHEB/ 3.492e-02 -4.397e-04 -3.046e-04 -1.678e-04 / CHEB/ -1.194e-03 9.265e-04 6.425e-04 3.545e-04 / CHEB/ -4.101e-03 9.449e-04 6.547e-04 3.607e-04 / CHEB/ -2.955e-03 3.392e-04 2.346e-04 1.290e-04 / | |||||||||||||||||||
| 282. | + ![]() |
⇔ | ![]() |
halogens_pdep | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -40.58
S298 (cal/mol*K) = -21.25 G298 (kcal/mol) = -34.25 |
|||||||||||||||||||
| ! Library reaction: halogens_pdep ! Flux pairs: H(8), C2H3F2(65); CH2CF2(57), C2H3F2(65); H(8)+CH2CF2(57)(+M)=C2H3F2(65)(+M) 4.200e+08 1.500 0.990 H2O(5)/5.00/ CO(15)/2.00/ H2(10)/2.00/ LOW/ 3.190e+27 -2.800 -0.054 / | |||||||||||||||||||
| 11396. | + ![]() |
⇔ | ![]() |
PDepNetwork #183 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.82
S298 (cal/mol*K) = -34.47 G298 (kcal/mol) = -50.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #183 ! Flux pairs: CF2(43), C2H3F2(65); CH3(19), C2H3F2(65); CF2(43)+CH3(19)(+M)=C2H3F2(65)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.227e+01 5.289e-01 -1.280e-01 2.070e-02 / CHEB/ -7.699e-01 6.711e-01 -7.578e-02 -1.984e-02 / CHEB/ -4.053e-01 3.024e-01 1.878e-02 -2.094e-02 / CHEB/ -1.858e-01 9.592e-02 3.195e-02 -5.738e-03 / CHEB/ -7.079e-02 1.319e-02 1.775e-02 2.167e-03 / CHEB/ -1.858e-02 -1.017e-02 5.418e-03 2.897e-03 / | |||||||||||||||||||
| 27728. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.16
S298 (cal/mol*K) = -8.32 G298 (kcal/mol) = -67.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(130), CH2CF2(57); C2H3F2(65), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(130)=CH2CF2(57)+2-BTP(1) 3.240000e+14 -0.750 0.000 | |||||||||||||||||||
| 27738. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -8.06 G298 (kcal/mol) = -61.99 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); C2H3F2(65), CH2CF2(57); ! Matched reaction 157 C2H3F2 + CH3-2 <=> C2H2F2 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R] ! family: Disproportionation CH3(19)+C2H3F2(65)=CH4(3)+CH2CF2(57) 1.950000e+13 -0.500 0.000 | |||||||||||||||||||
| 27746. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.18
S298 (cal/mol*K) = -5.04 G298 (kcal/mol) = -76.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H3F2(65), CH2CF2(57); ! Matched reaction 149 C2H3F2 + HO <=> C2H2F2 + H2O in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_5R!H->F_Ext-2R!H-R] ! family: Disproportionation OH(2)+C2H3F2(65)=H2O(5)+CH2CF2(57) 6.600000e+13 0.000 3.000 | |||||||||||||||||||
| 27748. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.82
S298 (cal/mol*K) = -0.51 G298 (kcal/mol) = -46.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+C2H3F2(65)=HBR(92)+CH2CF2(57) 3.703770e+11 0.638 4.962 | |||||||||||||||||||
| 27819. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.59
S298 (cal/mol*K) = -10.76 G298 (kcal/mol) = -56.38 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CH2Br(453), CBr(461); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+C2H3F2(65)=CBr(461)+CH2CF2(57) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 27823. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.62
S298 (cal/mol*K) = -2.35 G298 (kcal/mol) = -62.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); C2H3F2(65), CH2CF2(57); ! Matched reaction 192 H + C2H3F2 <=> C2H2F2 + H2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R] ! family: Disproportionation H(8)+C2H3F2(65)=H2(10)+CH2CF2(57) 2.000000e+12 0.000 0.000 | |||||||||||||||||||
| 27825. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -95.53
S298 (cal/mol*K) = -2.57 G298 (kcal/mol) = -94.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H3F2(65), CH2CF2(57); ! Matched reaction 196 F + C2H3F2 <=> C2H2F2 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation F(37)+C2H3F2(65)=HF(38)+CH2CF2(57) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 28874. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.24
S298 (cal/mol*K) = -7.38 G298 (kcal/mol) = -63.04 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H3F2(65)=CHF3(42)+CH2CF2(57) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 28927. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.17
S298 (cal/mol*K) = -9.46 G298 (kcal/mol) = -57.35 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+C2H5(32)=CH2CF2(57)+C2H6(31) 9.999990e+11 0.000 0.000 | |||||||||||||||||||
| 28935. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = -7.49 G298 (kcal/mol) = -45.49 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: HCO(17), CH2CF2(57); C2H3F2(65), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H3F2(65)=CH2O(20)+CH2CF2(57) 9.999990e+11 0.000 0.505 | |||||||||||||||||||
| 29426. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -0.44 G298 (kcal/mol) = -8.45 |
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| ! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); C2H3F2(65), CH2CF2(57); ! Matched reaction 137 C2H3F2 + O2 <=> C2H2F2 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_N-6R!H->C_6BrClFINOPSSi->F_Ext-2R!H-R] ! family: Disproportionation O2(4)+C2H3F2(65)=HO2(13)+CH2CF2(57) 5.400000e+10 0.000 -7.800 | |||||||||||||||||||
| 29434. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -57.65
S298 (cal/mol*K) = -5.00 G298 (kcal/mol) = -56.16 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(164)=CH2CF2(57)+S(140) 4.636680e+07 1.757 0.000 | |||||||||||||||||||
| 29532. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.43
S298 (cal/mol*K) = -7.81 G298 (kcal/mol) = -49.11 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: C3H3(5625), CH2CF2(57); C2H3F2(65), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+C3H3(5625)=CH2CF2(57)+C#CC(4416) 2.038869e+18 -1.804 2.601 | |||||||||||||||||||
| 33711. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2122 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -0.44 G298 (kcal/mol) = -8.45 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CH2CF2(57); O2(4), HO2(13); O2(4)+C2H3F2(65)(+M)=HO2(13)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.064e+01 -1.005e+00 -1.157e-01 6.097e-03 / CHEB/ 9.314e-01 1.028e+00 3.544e-02 -2.698e-02 / CHEB/ 4.899e-02 1.282e-01 9.203e-02 6.024e-03 / CHEB/ -1.930e-02 -1.102e-01 1.205e-02 1.538e-02 / CHEB/ 1.528e-02 -6.504e-02 -2.176e-02 1.866e-03 / CHEB/ 2.312e-02 -5.760e-03 -1.250e-02 -4.206e-03 / | |||||||||||||||||||
| 30767. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.22
S298 (cal/mol*K) = -0.70 G298 (kcal/mol) = -62.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); C2H3F2(65), CH2CF2(57); ! Matched reaction 194 O + C2H3F2 <=> C2H2F2 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R] ! family: Disproportionation O(9)+C2H3F2(65)=OH(2)+CH2CF2(57) 3.000000e+13 0.000 0.000 | |||||||||||||||||||
| 32712. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -8.44 G298 (kcal/mol) = -58.04 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H3F2(65)=CH2F2(41)+CH2CF2(57) 3.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 7318. | + ![]() |
⇔ | ![]() |
PDepNetwork #442 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.64
S298 (cal/mol*K) = -32.94 G298 (kcal/mol) = -23.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #442 ! Flux pairs: O2(4), S(1578); C2H5(32), S(1578); O2(4)+C2H5(32)(+M)=S(1578)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.106e+01 8.190e-01 -1.688e-01 1.442e-02 / CHEB/ -7.422e-01 6.869e-01 1.036e-02 -3.416e-02 / CHEB/ -5.131e-01 2.461e-01 3.796e-02 -9.175e-03 / CHEB/ -1.558e-01 4.268e-02 2.094e-02 1.716e-03 / CHEB/ -2.601e-02 -1.378e-02 5.115e-03 2.245e-03 / CHEB/ 7.662e-03 -1.283e-02 -1.129e-03 6.085e-04 / | |||||||||||||||||||
| 7903. | + ![]() |
⇔ | ![]() |
PDepNetwork #480 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -33.02 G298 (kcal/mol) = -10.68 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #480 ! Flux pairs: HO2(13), S(1578); C2H4(30), S(1578); HO2(13)+C2H4(30)(+M)=S(1578)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.634e+00 5.215e-01 -5.996e-02 -4.603e-03 / CHEB/ 3.250e+00 7.913e-01 -6.186e-02 -1.247e-02 / CHEB/ -1.829e-01 3.696e-01 3.916e-03 -7.325e-03 / CHEB/ -7.976e-02 9.821e-02 1.787e-02 -1.966e-05 / CHEB/ 2.826e-06 -1.027e-03 8.049e-03 1.818e-03 / CHEB/ 2.343e-02 -1.615e-02 8.582e-04 5.390e-04 / | |||||||||||||||||||
| 33681. | + ![]() |
⇔ | ![]() |
PDepNetwork #1760 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.10
S298 (cal/mol*K) = -32.90 G298 (kcal/mol) = -35.30 |
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| ! PDep reaction: PDepNetwork #1760 ! Flux pairs: O(9), S(160); S(161), S(160); O(9)+S(161)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+00 1.971e+00 -2.013e-02 -1.098e-02 / CHEB/ 5.268e+00 2.884e-02 1.979e-02 1.072e-02 / CHEB/ -5.120e-01 -8.165e-04 -5.013e-04 -2.174e-04 / CHEB/ -2.447e-01 -3.059e-04 -2.144e-04 -1.204e-04 / CHEB/ -1.102e-01 -2.793e-05 -1.997e-05 -1.157e-05 / CHEB/ -4.535e-02 -5.360e-05 -3.679e-05 -1.995e-05 / | |||||||||||||||||||
| 33683. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1760 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30 G298 (kcal/mol) = 54.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), S(200); O(9), O(9); O(9)+S(161)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.121e+01 -8.218e-03 -5.687e-03 -3.128e-03 / CHEB/ 1.958e+01 8.327e-03 5.751e-03 3.153e-03 / CHEB/ 3.723e-01 -4.102e-04 -2.734e-04 -1.408e-04 / CHEB/ 1.295e-01 -3.087e-04 -2.146e-04 -1.189e-04 / CHEB/ 4.866e-02 -9.701e-05 -6.777e-05 -3.786e-05 / CHEB/ 1.920e-02 -1.261e-05 -8.907e-06 -5.066e-06 / | |||||||||||||||||||
| 33686. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1760 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -102.52
S298 (cal/mol*K) = 9.97 G298 (kcal/mol) = -105.49 |
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| ! PDep reaction: PDepNetwork #1760 ! Flux pairs: S(161), S(1307); O(9), CH2O(20); O(9)+S(161)(+M)=CH2O(20)+S(1307)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.383e+00 -2.801e-02 -1.928e-02 -1.051e-02 / CHEB/ 6.601e+00 2.885e-02 1.980e-02 1.074e-02 / CHEB/ 7.583e-03 -1.084e-03 -6.862e-04 -3.192e-04 / CHEB/ -3.373e-02 -4.368e-04 -3.055e-04 -1.710e-04 / CHEB/ -1.773e-02 -1.365e-04 -9.506e-05 -5.286e-05 / CHEB/ -1.266e-03 -1.496e-04 -1.033e-04 -5.665e-05 / | |||||||||||||||||||
| 33710. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2122 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 28.61
S298 (cal/mol*K) = 1.12 G298 (kcal/mol) = 28.28 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CH3O2(448); O2(4), CF2(43); O2(4)+C2H3F2(65)(+M)=CF2(43)+CH3O2(448)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.145e+01 -9.111e-03 -6.298e-03 -3.456e-03 / CHEB/ 2.527e+01 1.042e-02 7.185e-03 3.930e-03 / CHEB/ 2.960e-01 -1.743e-03 -1.188e-03 -6.368e-04 / CHEB/ 9.007e-02 -6.556e-04 -4.589e-04 -2.572e-04 / CHEB/ 2.764e-02 -1.872e-04 -1.309e-04 -7.316e-05 / CHEB/ 8.629e-03 1.548e-05 1.058e-05 5.692e-06 / | |||||||||||||||||||
| 33712. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2122 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 64.15
S298 (cal/mol*K) = 2.63 G298 (kcal/mol) = 63.36 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2122 ! Flux pairs: C2H3F2(65), CF2O2(502); O2(4), CH3(19); O2(4)+C2H3F2(65)(+M)=CF2O2(502)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -1.505e-02 -1.035e-02 -5.637e-03 / CHEB/ 2.081e+01 1.726e-02 1.183e-02 6.404e-03 / CHEB/ 5.334e-02 -2.768e-03 -1.858e-03 -9.693e-04 / CHEB/ -1.212e-02 -1.122e-03 -7.873e-04 -4.429e-04 / CHEB/ -1.206e-02 -3.026e-04 -2.124e-04 -1.195e-04 / CHEB/ -6.581e-03 3.919e-05 2.666e-05 1.424e-05 / | |||||||||||||||||||
| 33729. | + ![]() |
⇔ | + ![]() |
PDepNetwork #268 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 6.79
S298 (cal/mol*K) = -7.97 G298 (kcal/mol) = 9.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #268 ! Flux pairs: C2H2(23), C#CC(4416); CH3(19), H(8); CH3(19)+C2H2(23)(+M)=H(8)+C#CC(4416)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.876e+00 -8.142e-01 -1.576e-01 8.821e-03 / CHEB/ 4.873e+00 9.078e-01 1.058e-01 -3.565e-02 / CHEB/ 1.504e-01 1.889e-02 8.778e-02 1.983e-02 / CHEB/ 2.162e-02 -9.664e-02 -1.382e-02 1.488e-02 / CHEB/ 1.843e-02 -3.373e-02 -2.440e-02 -3.985e-03 / CHEB/ 1.618e-02 2.845e-03 -6.072e-03 -5.505e-03 / | |||||||||||||||||||
| 33792. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -62.86
S298 (cal/mol*K) = -11.10 G298 (kcal/mol) = -59.55 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(463)=CH2F2(41)+S(1503) 6.000000e+12 -0.000 0.266 | |||||||||||||||||||
| 13248. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -11.09 G298 (kcal/mol) = -45.70 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(441)=2-BTP(1)+S(2262) 2.038869e+18 -1.804 2.993 | |||||||||||||||||||
| 13261. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -27.66
S298 (cal/mol*K) = -1.15 G298 (kcal/mol) = -27.32 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); OH(2), H2O(5); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-5C-R ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(2262)=H2O(5)+S(441) 3.693540e+10 0.956 5.288 | |||||||||||||||||||
| 13267. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.94
S298 (cal/mol*K) = -3.46 G298 (kcal/mol) = -40.91 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+S(441)=O2(4)+S(2262) 2.147070e+06 1.632 0.548 | |||||||||||||||||||
| 13286. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.04
S298 (cal/mol*K) = -2.78 G298 (kcal/mol) = -48.21 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(441)=CF3CCH(84)+S(2262) 2.000000e+12 0.000 2.087 | |||||||||||||||||||
| 13287. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.58
S298 (cal/mol*K) = -3.32 G298 (kcal/mol) = -48.59 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(441)=CF3CCH(84)+S(2262) 1.359246e+18 -1.804 2.898 | |||||||||||||||||||
| 13295. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = -3.39 G298 (kcal/mol) = -2.69 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+S(441)=BR(90)+S(2262) 3.499860e+16 -1.577 0.000 | |||||||||||||||||||
| 13301. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = -3.48 G298 (kcal/mol) = -13.68 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(2262)=CHF3(42)+S(441) 5.533710e-05 5.145 1.141 | |||||||||||||||||||
| 13314. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.88
S298 (cal/mol*K) = -4.16 G298 (kcal/mol) = -12.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(2262)=CH4(3)+S(441) 2.861364e-02 4.275 5.473 | |||||||||||||||||||
| 13421. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.07
S298 (cal/mol*K) = -6.87 G298 (kcal/mol) = -7.02 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(2262)=CBr(461)+S(441) 6.427140e-06 5.322 3.542 | |||||||||||||||||||
| 13433. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -70.11
S298 (cal/mol*K) = -1.43 G298 (kcal/mol) = -69.68 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(441)=CH2O(20)+S(2262) 7.230000e+13 0.000 0.220 | |||||||||||||||||||
| 13442. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.06
S298 (cal/mol*K) = -3.38 G298 (kcal/mol) = -54.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(441)=C2H4(30)+S(2262) 1.142259e+14 -0.413 0.000 | |||||||||||||||||||
| 13453. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.82
S298 (cal/mol*K) = -6.55 G298 (kcal/mol) = -50.86 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(441), S(2262); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(463)=S(2262)+S(1503) 4.821760e+12 -0.063 0.212 | |||||||||||||||||||
| 13503. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -4.13 G298 (kcal/mol) = -74.19 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(441), S(2262); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+S(441)=CO(15)+S(2262) 6.000000e+13 -0.000 0.492 | |||||||||||||||||||
| 13532. | ![]() |
⇔ | + ![]() |
PDepNetwork #804 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 91.10
S298 (cal/mol*K) = 25.15 G298 (kcal/mol) = 83.61 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #804 ! Flux pairs: S(2262), H(8); S(2262), S(441); S(2262)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.194e+01 1.171e-01 -3.019e-02 1.846e-03 / CHEB/ 2.867e+01 2.220e-01 -5.583e-02 2.826e-03 / CHEB/ -2.243e-01 1.885e-01 -4.375e-02 6.484e-04 / CHEB/ -1.438e-01 1.430e-01 -2.807e-02 -1.840e-03 / CHEB/ -9.495e-02 9.618e-02 -1.333e-02 -3.630e-03 / CHEB/ -5.864e-02 5.664e-02 -2.840e-03 -4.174e-03 / | |||||||||||||||||||
| 13567. | + ![]() |
⇔ | + ![]() |
PDepNetwork #813 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = 3.46 G298 (kcal/mol) = 18.36 |
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| ! PDep reaction: PDepNetwork #813 ! Flux pairs: S(2262), S(441); O2(157), HO2(13); O2(157)+S(2262)(+M)=HO2(13)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.975e+00 -8.117e-03 -5.617e-03 -3.088e-03 / CHEB/ 1.360e+01 8.926e-03 6.165e-03 3.379e-03 / CHEB/ -5.516e-02 -7.567e-04 -5.105e-04 -2.688e-04 / CHEB/ -5.999e-02 -9.828e-05 -7.040e-05 -4.089e-05 / CHEB/ -2.901e-02 -1.196e-04 -8.293e-05 -4.574e-05 / CHEB/ -1.321e-02 -4.148e-05 -2.896e-05 -1.616e-05 / | |||||||||||||||||||
| 19185. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -13.11
S298 (cal/mol*K) = 1.54 G298 (kcal/mol) = -13.56 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); H(8), H2(10); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C ! Multiplied by reaction path degeneracy 3.0 H(8)+S(2262)=H2(10)+S(441) 7.309290e+00 3.904 2.570 | |||||||||||||||||||
| 19207. | + ![]() |
⇔ | + ![]() |
PDepNetwork #815 | |||||||||||||||
|
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| H298 (kcal/mol) = 3.70
S298 (cal/mol*K) = 3.39 G298 (kcal/mol) = 2.69 |
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| ! PDep reaction: PDepNetwork #815 ! Flux pairs: S(2262), S(441); BR(90), HBR(92); BR(90)+S(2262)(+M)=HBR(92)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.756e+00 -1.481e-04 -1.031e-04 -5.724e-05 / CHEB/ 1.363e+01 -9.125e-05 -6.351e-05 -3.525e-05 / CHEB/ 3.951e-01 3.936e-05 2.739e-05 1.520e-05 / CHEB/ 1.243e-01 7.943e-05 5.528e-05 3.068e-05 / CHEB/ 4.294e-02 4.012e-05 2.792e-05 1.550e-05 / CHEB/ 1.595e-02 -6.770e-06 -4.711e-06 -2.615e-06 / | |||||||||||||||||||
| 19357. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = 3.19 G298 (kcal/mol) = -12.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+S(2262)=OH(2)+S(441) 9.900000e+08 1.500 7.539 | |||||||||||||||||||
| 21936. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = -8.07 G298 (kcal/mol) = -42.29 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(441)=O2(4)+S(3200) 8.530620e+19 -2.536 0.000 | |||||||||||||||||||
| 21962. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.80
S298 (cal/mol*K) = -7.39 G298 (kcal/mol) = -49.60 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(441)=CF3CCH(84)+S(3200) 2.000000e+12 0.000 1.709 | |||||||||||||||||||
| 21964. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.35
S298 (cal/mol*K) = -7.93 G298 (kcal/mol) = -49.98 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(441)=CF3CCH(84)+S(3200) 1.359246e+18 -1.804 2.462 | |||||||||||||||||||
| 21979. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.11
S298 (cal/mol*K) = 0.45 G298 (kcal/mol) = -11.25 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N CH3(19)+S(3200)=CH4(3)+S(441) 6.317810e-10 6.304 0.000 | |||||||||||||||||||
| 22003. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -57.82
S298 (cal/mol*K) = -7.99 G298 (kcal/mol) = -55.44 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(441)=C2H4(30)+S(3200) 2.375886e+15 -0.898 0.421 | |||||||||||||||||||
| 22014. | ![]() |
⇔ | + ![]() |
PDepNetwork #1317 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 93.86
S298 (cal/mol*K) = 29.76 G298 (kcal/mol) = 85.00 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1317 ! Flux pairs: S(3200), H(8); S(3200), S(441); S(3200)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.419e+01 5.575e-01 -1.430e-01 1.786e-02 / CHEB/ 2.919e+01 6.596e-01 -9.128e-02 -2.415e-02 / CHEB/ -5.921e-01 2.569e-01 1.256e-02 -2.216e-02 / CHEB/ -2.904e-01 5.762e-02 2.329e-02 -4.549e-03 / CHEB/ -1.119e-01 -6.703e-03 1.113e-02 2.173e-03 / CHEB/ -2.057e-02 -1.861e-02 5.721e-03 1.373e-03 / | |||||||||||||||||||
| 22077. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -15.71 G298 (kcal/mol) = -47.09 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(441)=2-BTP(1)+S(3200) 2.038869e+18 -1.804 2.549 | |||||||||||||||||||
| 22242. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.46
S298 (cal/mol*K) = -8.00 G298 (kcal/mol) = -4.07 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H HBR(92)+S(441)=BR(90)+S(3200) 1.322140e-08 5.930 1.265 | |||||||||||||||||||
| 22326. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.31
S298 (cal/mol*K) = -2.25 G298 (kcal/mol) = -5.64 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R CH2Br(453)+S(3200)=CBr(461)+S(441) 6.614720e-06 5.149 5.044 | |||||||||||||||||||
| 22336. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -78.18
S298 (cal/mol*K) = -8.74 G298 (kcal/mol) = -75.57 |
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| ! Template reaction: CO_Disproportionation ! Flux pairs: S(441), S(3200); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(441)=CO(15)+S(3200) 2.000000e+12 -0.000 1.342 | |||||||||||||||||||
| 23287. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -72.87
S298 (cal/mol*K) = -6.05 G298 (kcal/mol) = -71.07 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(3200); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(441)=CH2O(20)+S(3200) 7.230000e+13 0.000 0.000 | |||||||||||||||||||
| 25057. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.65
S298 (cal/mol*K) = -5.56 G298 (kcal/mol) = -7.99 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); C2H5(32), C2H6(31); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_Sp-6R!H#5CCCClClClFFFOOOSSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(2262)=C2H6(31)+S(441) 1.847631e-03 4.457 5.907 | |||||||||||||||||||
| 25072. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -11.17 G298 (kcal/mol) = -52.25 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(441), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(463)=S(3200)+S(1503) 6.000000e+12 -0.000 0.750 | |||||||||||||||||||
| 27853. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -50.52
S298 (cal/mol*K) = -3.90 G298 (kcal/mol) = -49.36 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(441), CH2CF2(57); C2H3F2(65), S(2262); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(441)=CH2CF2(57)+S(2262) 2.038869e+18 -1.804 2.746 | |||||||||||||||||||
| 29505. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
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| H298 (kcal/mol) = -10.04
S298 (cal/mol*K) = -4.55 G298 (kcal/mol) = -8.68 |
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| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(2262)=CH2F2(41)+S(441) 1.934574e-05 5.075 3.351 | |||||||||||||||||||
| 29548. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
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| H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -8.51 G298 (kcal/mol) = -50.74 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(441), CH2CF2(57); C2H3F2(65), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(441)=CH2CF2(57)+S(3200) 2.038869e+18 -1.804 2.324 | |||||||||||||||||||
| 31176. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.92
S298 (cal/mol*K) = 3.91 G298 (kcal/mol) = -0.25 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 3.0 C#CC(4416)+S(441)=C3H3(5625)+S(2262) 1.126923e-01 3.951 10.783 | |||||||||||||||||||
| 31319. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -0.70 G298 (kcal/mol) = -1.64 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(3200); C#CC(4416), C3H3(5625); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N- ! Sp-7R!H-6R!H_Ext-5R!H-R ! Multiplied by reaction path degeneracy 3.0 C#CC(4416)+S(441)=C3H3(5625)+S(3200) 1.545360e-03 4.547 12.823 | |||||||||||||||||||
| 32066. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2062 | |||||||||||||||
|
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| H298 (kcal/mol) = 6.80
S298 (cal/mol*K) = -12.22 G298 (kcal/mol) = 10.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2062 ! Flux pairs: C3H3(5625), S(441); CF3(45), H(8); CF3(45)+C3H3(5625)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.713e-01 -5.978e-01 -1.976e-01 -5.642e-03 / CHEB/ 5.543e+00 6.802e-01 1.863e-01 -2.053e-02 / CHEB/ 6.355e-01 9.945e-03 5.427e-02 3.084e-02 / CHEB/ 8.377e-02 -7.953e-02 -2.621e-02 6.067e-03 / CHEB/ 2.421e-02 -2.861e-02 -2.180e-02 -8.491e-03 / CHEB/ 2.161e-02 4.069e-03 -2.421e-03 -4.810e-03 / | |||||||||||||||||||
| 32336. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.28
S298 (cal/mol*K) = 0.07 G298 (kcal/mol) = -7.30 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R_Ext-6C-R_Ext-6C-R CHF2(82)+S(3200)=CH2F2(41)+S(441) 9.499430e-06 5.167 4.042 | |||||||||||||||||||
| 32371. | ![]() |
⇔ | + ![]() |
PDepNetwork #2083 | |||||||||||||||
|
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| H298 (kcal/mol) = 76.85
S298 (cal/mol*K) = 31.57 G298 (kcal/mol) = 67.44 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), H(8); S(6456), S(441); S(6456)(+M)=H(8)+S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.903e+01 5.733e-01 -3.685e-01 -2.380e-02 / CHEB/ 2.360e+01 1.106e+00 2.024e-01 -1.639e-02 / CHEB/ -5.766e-01 2.694e-01 9.023e-02 6.086e-03 / CHEB/ -2.321e-01 -8.618e-03 2.046e-02 4.407e-03 / CHEB/ -9.158e-02 -4.130e-02 -2.475e-03 4.420e-03 / CHEB/ -4.534e-02 -2.370e-02 -3.435e-03 3.496e-03 / | |||||||||||||||||||
| 33432. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.96
S298 (cal/mol*K) = 1.13 G298 (kcal/mol) = -12.29 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(441); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F CF3(45)+S(3200)=CHF3(42)+S(441) 7.241120e-07 5.703 3.518 | |||||||||||||||||||
| 33949. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.64
S298 (cal/mol*K) = -4.42 G298 (kcal/mol) = -18.32 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(2262), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+S(2262)=2-BTP(1)+S(441) 3.710820e-11 6.857 0.185 | |||||||||||||||||||
| 33957. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.88
S298 (cal/mol*K) = 0.19 G298 (kcal/mol) = -16.94 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(3200), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R_6R!H->F_5BrCO->C S(130)+S(3200)=2-BTP(1)+S(441) 2.323780e-04 4.565 1.847 | |||||||||||||||||||
| 33970. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.90
S298 (cal/mol*K) = 3.47 G298 (kcal/mol) = -25.93 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(3200), S(441); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_N-Sp-6C-1CNO_Ext-6C-R OH(2)+S(3200)=H2O(5)+S(441) 2.639090e-01 4.115 0.000 | |||||||||||||||||||
| 34116. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.34
S298 (cal/mol*K) = 6.15 G298 (kcal/mol) = -12.18 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(3200), S(441); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R H(8)+S(3200)=H2(10)+S(441) 2.500000e+13 -0.000 7.024 | |||||||||||||||||||
| 34122. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.01
S298 (cal/mol*K) = 1.33 G298 (kcal/mol) = -45.41 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(2262), S(441); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(2262)=HF(38)+S(441) 1.944999e+13 -0.000 0.000 | |||||||||||||||||||
| 34128. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.25
S298 (cal/mol*K) = 5.94 G298 (kcal/mol) = -44.02 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(3200), S(441); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R_Ext-4C-R F(37)+S(3200)=HF(38)+S(441) 7.351480e+06 2.144 0.000 | |||||||||||||||||||
| 34165. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -0.95 G298 (kcal/mol) = -6.61 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(3200), S(441); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R C2H5(32)+S(3200)=C2H6(31)+S(441) 2.807930e-03 4.416 7.702 | |||||||||||||||||||
| 34172. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.80
S298 (cal/mol*K) = 3.59 G298 (kcal/mol) = -3.87 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(441), S(2262); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(441)=HCO(17)+S(2262) 7.512820e-02 3.951 8.972 | |||||||||||||||||||
| 34178. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.56
S298 (cal/mol*K) = -1.02 G298 (kcal/mol) = -5.26 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(441), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_N-Sp-6R!H-1BrCClN ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(441)=HCO(17)+S(3200) 1.541794e-05 5.332 5.672 | |||||||||||||||||||
| 34255. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -1.39 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(2262), S(441); S(441), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_Ext-3C-R_N-1BrCClHN->H_Ext-1BrCClN-R_N-Sp-6R!H#1BrBrBrCCCClClClNNN_Sp-6R!H-1BrCClN_Ext-6R!H-R_N- ! Sp-7R!H-6R!H_Ext-5R!H-R ! Multiplied by reaction path degeneracy 3.0 S(441)+S(2262)=S(441)+S(3200) 1.545360e-03 4.547 12.385 | |||||||||||||||||||
| 21937. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -41.17
S298 (cal/mol*K) = -8.05 G298 (kcal/mol) = -38.77 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(6362), S(3200); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(6362)=O2(4)+S(3200) 8.530620e+19 -2.536 0.000 | |||||||||||||||||||
| 21963. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = -7.37 G298 (kcal/mol) = -46.08 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(6362)=CF3CCH(84)+S(3200) 2.000000e+12 0.000 2.199 | |||||||||||||||||||
| 21965. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.82
S298 (cal/mol*K) = -7.91 G298 (kcal/mol) = -46.46 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(6362)=CF3CCH(84)+S(3200) 1.359246e+18 -1.804 3.025 | |||||||||||||||||||
| 21980. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -14.64
S298 (cal/mol*K) = 0.43 G298 (kcal/mol) = -14.77 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(3200)=CH4(3)+S(6362) 1.679958e-09 6.261 0.000 | |||||||||||||||||||
| 22004. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.30
S298 (cal/mol*K) = -7.97 G298 (kcal/mol) = -51.92 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(6362)=C2H4(30)+S(3200) 4.560000e+14 -0.700 1.424 | |||||||||||||||||||
| 22015. | ![]() |
⇔ | + ![]() |
PDepNetwork #1317 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 90.34
S298 (cal/mol*K) = 29.74 G298 (kcal/mol) = 81.48 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1317 ! Flux pairs: S(3200), H(8); S(3200), S(6362); S(3200)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.205e+01 4.552e-01 -1.077e-01 8.457e-03 / CHEB/ 2.825e+01 6.442e-01 -1.080e-01 -1.211e-02 / CHEB/ -5.734e-01 2.965e-01 -7.912e-03 -1.918e-02 / CHEB/ -2.869e-01 8.057e-02 1.955e-02 -7.307e-03 / CHEB/ -1.114e-01 -1.528e-03 1.334e-02 5.379e-04 / CHEB/ -2.282e-02 -1.766e-02 6.167e-03 1.328e-03 / | |||||||||||||||||||
| 22078. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.25
S298 (cal/mol*K) = -15.69 G298 (kcal/mol) = -43.57 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(6362)=2-BTP(1)+S(3200) 2.038869e+18 -1.804 3.124 | |||||||||||||||||||
| 22243. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = -7.98 G298 (kcal/mol) = -0.56 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(6362), S(3200); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(6362)=BR(90)+S(3200) 1.891990e+10 -0.120 7.827 | |||||||||||||||||||
| 22327. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.83
S298 (cal/mol*K) = -2.27 G298 (kcal/mol) = -9.16 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(3200)=CBr(461)+S(6362) 1.084012e-03 4.501 3.864 | |||||||||||||||||||
| 22337. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.65
S298 (cal/mol*K) = -8.72 G298 (kcal/mol) = -72.05 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(6362), S(3200); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(6362)=CO(15)+S(3200) 9.477410e+23 -3.539 1.505 | |||||||||||||||||||
| 23288. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -6.03 G298 (kcal/mol) = -67.55 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(6362)=CH2O(20)+S(3200) 7.230000e+13 0.000 0.253 | |||||||||||||||||||
| 25073. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -52.05
S298 (cal/mol*K) = -11.15 G298 (kcal/mol) = -48.73 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(463), S(1503); S(6362), S(3200); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(6362)+S(463)=S(3200)+S(1503) 2.420000e+12 -0.000 2.062 | |||||||||||||||||||
| 29550. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -49.75
S298 (cal/mol*K) = -8.49 G298 (kcal/mol) = -47.22 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(6362), S(3200); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(6362)=CH2CF2(57)+S(3200) 2.038869e+18 -1.804 2.870 | |||||||||||||||||||
| 31320. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.68
S298 (cal/mol*K) = 0.68 G298 (kcal/mol) = -1.88 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); C3H3(5625), C#CC(4416); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(3200)=C#CC(4416)+S(6362) 2.098480e-02 4.299 10.322 | |||||||||||||||||||
| 32067. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2062 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 3.27
S298 (cal/mol*K) = -12.24 G298 (kcal/mol) = 6.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2062 ! Flux pairs: C3H3(5625), S(6362); CF3(45), H(8); CF3(45)+C3H3(5625)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.425e+00 -6.450e-01 -1.977e-01 -1.793e-04 / CHEB/ 4.949e+00 7.249e-01 1.774e-01 -2.823e-02 / CHEB/ 6.205e-01 1.978e-02 6.415e-02 3.071e-02 / CHEB/ 6.205e-02 -8.227e-02 -2.391e-02 8.875e-03 / CHEB/ 1.639e-02 -3.307e-02 -2.380e-02 -7.877e-03 / CHEB/ 1.984e-02 2.644e-03 -3.951e-03 -5.563e-03 / | |||||||||||||||||||
| 32337. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.80
S298 (cal/mol*K) = 0.05 G298 (kcal/mol) = -10.82 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(3200)=CH2F2(41)+S(6362) 1.289716e-05 5.075 3.110 | |||||||||||||||||||
| 32361. | ![]() |
⇔ | + ![]() |
PDepNetwork #2083 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 73.32
S298 (cal/mol*K) = 31.55 G298 (kcal/mol) = 63.92 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2083 ! Flux pairs: S(6456), H(8); S(6456), S(6362); S(6456)(+M)=H(8)+S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.662e+01 7.012e-01 -1.740e-01 2.931e-02 / CHEB/ 2.258e+01 9.539e-01 3.399e-02 -4.345e-02 / CHEB/ -5.318e-01 2.785e-01 5.575e-02 -1.167e-02 / CHEB/ -1.813e-01 3.809e-02 3.697e-02 2.471e-04 / CHEB/ -5.216e-02 -1.653e-02 1.570e-02 7.651e-03 / CHEB/ -2.368e-02 -1.938e-02 3.619e-03 6.997e-03 / | |||||||||||||||||||
| 33433. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.48
S298 (cal/mol*K) = 1.11 G298 (kcal/mol) = -15.81 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(3200), S(6362); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(3200)=CHF3(42)+S(6362) 1.448224e-06 5.703 2.516 | |||||||||||||||||||
| 34430. | ![]() |
⇔ | ![]() |
PDepNetwork #2142 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.53
S298 (cal/mol*K) = -0.02 G298 (kcal/mol) = -3.52 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), S(6362); S(441)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.609e+00 3.665e-01 -6.047e-02 -3.877e-05 / CHEB/ 1.264e+01 6.396e-01 -9.429e-02 -3.730e-03 / CHEB/ -3.288e-01 4.204e-01 -3.806e-02 -9.052e-03 / CHEB/ -2.198e-01 1.979e-01 5.616e-03 -8.467e-03 / CHEB/ -9.945e-02 5.452e-02 1.816e-02 -2.775e-03 / CHEB/ -2.964e-02 -3.280e-03 1.016e-02 2.149e-03 / | |||||||||||||||||||
| 34518. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.40
S298 (cal/mol*K) = 0.17 G298 (kcal/mol) = -20.46 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(3200)=2-BTP(1)+S(6362) 2.778420e+03 2.980 5.503 | |||||||||||||||||||
| 34535. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -28.43
S298 (cal/mol*K) = 3.45 G298 (kcal/mol) = -29.45 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(3200), S(6362); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(3200)=H2O(5)+S(6362) 3.079500e+22 -2.482 13.479 | |||||||||||||||||||
| 34654. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -13.87
S298 (cal/mol*K) = 6.13 G298 (kcal/mol) = -15.70 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(3200), S(6362); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(3200)=H2(10)+S(6362) 1.867000e+06 2.242 5.305 | |||||||||||||||||||
| 34666. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -45.77
S298 (cal/mol*K) = 5.92 G298 (kcal/mol) = -47.54 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(3200), S(6362); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(3200)=HF(38)+S(6362) 1.296666e+13 -0.000 0.000 | |||||||||||||||||||
| 34673. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -0.97 G298 (kcal/mol) = -10.13 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(3200)=C2H6(31)+S(6362) 5.615860e-03 4.416 6.322 | |||||||||||||||||||
| 34688. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -1.00 G298 (kcal/mol) = -1.74 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); S(6362), S(3200); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(6362)=HCO(17)+S(3200) 3.190300e+00 3.389 6.528 | |||||||||||||||||||
| 34746. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = 4.59 G298 (kcal/mol) = -2.13 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); S(3200), S(6362); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(3200)=S(6362)+S(2262) 7.512820e-02 3.951 9.942 | |||||||||||||||||||
| 34520. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.09
S298 (cal/mol*K) = -32.30 G298 (kcal/mol) = -11.46 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(9479); S(6362), S(9479); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R 2-BTP(1)+S(6362)=S(9479) 5.425680e+07 1.590 0.000 | |||||||||||||||||||
| 34966. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -77.23
S298 (cal/mol*K) = -44.50 G298 (kcal/mol) = -63.97 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(6362), S(9479); S(164), S(9479); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(6362)=S(9479) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 34519. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.05
S298 (cal/mol*K) = -36.93 G298 (kcal/mol) = -8.04 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(9478); S(6362), S(9478); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_N-Sp-4R!H-3R_Ext-5R!H-R 2-BTP(1)+S(6362)=S(9478) 5.425680e+07 1.590 0.000 | |||||||||||||||||||
| 34954. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62 G298 (kcal/mol) = -3.42 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(9478), S(9479); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(9478)=S(9479) 1.330000e+08 1.360 37.600 | |||||||||||||||||||
| 35029. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.19
S298 (cal/mol*K) = -49.13 G298 (kcal/mol) = -60.55 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(164), S(9478); S(6362), S(9478); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(6362)=S(9478) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 35122. | ![]() |
⇔ | ![]() |
PDepNetwork #2330 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -21.07
S298 (cal/mol*K) = -3.16 G298 (kcal/mol) = -20.13 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(441); S(9356)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.287e+00 5.706e-01 -9.759e-02 1.342e-03 / CHEB/ 7.956e+00 9.060e-01 -1.203e-01 -1.130e-02 / CHEB/ -5.017e-01 4.573e-01 -8.767e-03 -1.862e-02 / CHEB/ -2.186e-01 1.266e-01 3.362e-02 -6.457e-03 / CHEB/ -6.453e-02 -4.769e-04 1.902e-02 5.254e-03 / CHEB/ -1.666e-02 -8.596e-03 -2.169e-03 5.696e-03 / | |||||||||||||||||||
| 35152. | ![]() |
⇔ | ![]() |
PDepNetwork #2330 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -24.60
S298 (cal/mol*K) = -3.18 G298 (kcal/mol) = -23.65 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(6362); S(9356)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.859e-01 -8.119e-01 -1.802e-01 2.143e-03 / CHEB/ 9.943e+00 1.758e+00 -1.760e-01 -2.831e-02 / CHEB/ -2.860e-01 7.283e-01 3.202e-02 -2.892e-02 / CHEB/ -3.093e-01 1.167e-01 5.817e-02 1.592e-03 / CHEB/ -1.359e-01 -4.500e-02 1.017e-02 1.166e-02 / CHEB/ -4.605e-02 -2.577e-02 -1.217e-02 3.212e-03 / | |||||||||||||||||||
| 34464. | ![]() |
⇔ | + ![]() |
PDepNetwork #2142 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 68.33
S298 (cal/mol*K) = 29.32 G298 (kcal/mol) = 59.59 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), F(37); S(441), S(9453); S(441)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.755e+01 -2.585e-01 -3.286e-01 -2.315e-03 / CHEB/ 2.407e+01 1.220e+00 3.243e-02 -2.481e-02 / CHEB/ -4.155e-01 4.033e-01 3.624e-02 7.114e-03 / CHEB/ -2.486e-01 5.445e-02 2.109e-02 -3.733e-03 / CHEB/ -1.049e-01 -4.401e-02 1.233e-02 -5.909e-03 / CHEB/ -3.329e-02 -3.719e-02 4.329e-03 -2.882e-04 / | |||||||||||||||||||
| 34755. | ![]() |
⇔ | + ![]() |
PDepNetwork #2246 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 71.86
S298 (cal/mol*K) = 29.34 G298 (kcal/mol) = 63.11 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2246 ! Flux pairs: S(6362), F(37); S(6362), S(9453); S(6362)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.825e+01 4.551e-01 -8.285e-02 1.143e-03 / CHEB/ 2.472e+01 5.452e-01 -9.853e-02 2.124e-02 / CHEB/ -4.945e-01 3.184e-01 -3.986e-02 -7.686e-03 / CHEB/ -2.407e-01 1.172e-01 1.610e-02 -1.736e-02 / CHEB/ -8.959e-02 8.880e-03 2.893e-02 -8.063e-03 / CHEB/ -2.263e-02 -2.139e-02 1.564e-02 2.328e-03 / | |||||||||||||||||||
| 34814. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.77
S298 (cal/mol*K) = -5.86 G298 (kcal/mol) = -35.02 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); CH2Br(453), FCBr(1603); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(453)+S(6362)=FCBr(1603)+S(9453) 5.748540e+15 -0.546 3.364 | |||||||||||||||||||
| 35161. | ![]() |
⇔ | + ![]() |
PDepNetwork #2330 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 47.26
S298 (cal/mol*K) = 26.16 G298 (kcal/mol) = 39.46 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), F(37); S(9356), S(9453); S(9356)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.143e+01 -7.125e-01 -5.325e-01 -3.437e-02 / CHEB/ 1.835e+01 1.742e+00 2.020e-01 -2.929e-02 / CHEB/ -2.262e-01 3.887e-01 5.871e-02 2.728e-02 / CHEB/ -2.313e-01 -1.646e-02 -2.756e-03 -5.936e-03 / CHEB/ -1.298e-01 -6.817e-02 2.671e-04 -1.236e-02 / CHEB/ -7.100e-02 -3.469e-02 5.132e-03 -5.448e-04 / | |||||||||||||||||||
| 35459. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.90
S298 (cal/mol*K) = -5.10 G298 (kcal/mol) = -45.39 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(6362)=S(125)+S(9453) 5.748540e+15 -0.546 1.650 | |||||||||||||||||||
| 35506. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -54.68
S298 (cal/mol*K) = -7.70 G298 (kcal/mol) = -52.39 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(6362)=CHF3(42)+S(9453) 5.748540e+15 -0.546 0.780 | |||||||||||||||||||
| 35538. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = 5.52 G298 (kcal/mol) = -65.90 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(6362), S(9453); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(6362)=HF(38)+S(9453) 1.183116e+17 -1.220 0.000 | |||||||||||||||||||
| 36620. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2352 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2352 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.047e+00 -4.128e-03 -2.866e-03 -1.585e-03 / CHEB/ 3.745e+00 2.866e-03 1.986e-03 1.095e-03 / CHEB/ 1.096e-01 -3.968e-04 -2.731e-04 -1.488e-04 / CHEB/ 1.770e-02 2.108e-04 1.455e-04 7.973e-05 / CHEB/ -2.720e-03 7.018e-05 4.898e-05 2.731e-05 / CHEB/ -4.126e-03 2.249e-05 1.565e-05 8.688e-06 / DUPLICATE | |||||||||||||||||||
| 36816. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2351 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2351 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.367e+00 -2.038e-02 -1.401e-02 -7.617e-03 / CHEB/ 2.183e+00 1.667e-02 1.140e-02 6.136e-03 / CHEB/ 1.831e-01 1.105e-03 8.018e-04 4.745e-04 / CHEB/ 3.179e-02 3.165e-04 2.216e-04 1.242e-04 / CHEB/ 3.443e-03 -2.164e-05 -1.349e-05 -6.060e-06 / CHEB/ -1.875e-04 -8.105e-05 -5.574e-05 -3.033e-05 / DUPLICATE | |||||||||||||||||||
| 36861. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2350 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2350 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.284e+00 -1.017e-02 -7.043e-03 -3.876e-03 / CHEB/ 2.396e+00 5.358e-03 3.694e-03 2.019e-03 / CHEB/ 1.152e-01 -3.375e-04 -2.276e-04 -1.197e-04 / CHEB/ 1.867e-02 4.551e-04 3.133e-04 1.708e-04 / CHEB/ -1.473e-03 1.957e-04 1.360e-04 7.530e-05 / CHEB/ -2.910e-03 6.944e-05 4.829e-05 2.677e-05 / DUPLICATE | |||||||||||||||||||
| 39618. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2349 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2349 ! Flux pairs: S(9453), S(9453); O2(157), O2(4); O2(157)+S(9453)(+M)=O2(4)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 -2.497e-01 -1.431e-01 -5.356e-02 / CHEB/ 1.192e+00 1.734e-01 9.554e-02 3.179e-02 / CHEB/ 2.893e-01 9.944e-02 5.389e-02 1.735e-02 / CHEB/ 1.252e-02 -1.352e-02 -2.494e-03 4.048e-03 / CHEB/ -1.060e-02 -2.471e-02 -1.121e-02 -1.396e-03 / CHEB/ 9.551e-03 4.366e-03 2.323e-04 -1.912e-03 / DUPLICATE | |||||||||||||||||||
| 40628. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1557 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.04
S298 (cal/mol*K) = -14.01 G298 (kcal/mol) = 33.22 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1557 ! Flux pairs: S(5016), S(588); HO2(13), H(8); HO2(13)+S(5016)(+M)=H(8)+S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.112e+00 -3.489e-01 -1.796e-01 -5.059e-02 / CHEB/ 1.285e+01 2.888e-01 1.342e-01 2.388e-02 / CHEB/ 7.512e-01 6.172e-02 3.669e-02 1.461e-02 / CHEB/ 1.672e-01 -2.522e-02 -5.871e-03 4.867e-03 / CHEB/ 5.673e-02 -1.461e-03 -2.357e-03 -1.618e-03 / CHEB/ 1.287e-02 -2.371e-03 -1.581e-03 -7.845e-04 / | |||||||||||||||||||
| 40842. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1552 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 20.62
S298 (cal/mol*K) = -0.58 G298 (kcal/mol) = 20.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1552 ! Flux pairs: S(5016), C2H4(30); HO2(13), CF2O2(502); HO2(13)+S(5016)(+M)=CF2O2(502)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.439e+00 -4.370e-01 -2.152e-01 -5.189e-02 / CHEB/ 1.110e+01 3.054e-01 1.329e-01 1.563e-02 / CHEB/ 5.485e-01 1.195e-01 6.232e-02 1.756e-02 / CHEB/ -1.650e-02 2.783e-03 1.237e-02 1.277e-02 / CHEB/ -6.444e-02 2.515e-03 2.145e-03 2.255e-03 / CHEB/ -5.222e-02 -4.896e-03 -2.203e-03 -1.185e-04 / | |||||||||||||||||||
| 40843. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1552 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 19.23
S298 (cal/mol*K) = -16.87 G298 (kcal/mol) = 24.26 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1552 ! Flux pairs: S(5016), S(7372); HO2(13), H(8); HO2(13)+S(5016)(+M)=H(8)+S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.439e+00 -4.361e-01 -2.137e-01 -5.067e-02 / CHEB/ 1.014e+01 3.158e-01 1.376e-01 1.645e-02 / CHEB/ 5.379e-01 1.205e-01 6.332e-02 1.827e-02 / CHEB/ -3.197e-02 1.202e-05 1.129e-02 1.277e-02 / CHEB/ -6.538e-02 -3.237e-04 5.442e-04 1.744e-03 / CHEB/ -4.952e-02 -6.538e-03 -3.243e-03 -5.914e-04 / | |||||||||||||||||||
| 40913. | ![]() |
⇔ | ![]() |
PDepNetwork #2544 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.14
S298 (cal/mol*K) = -1.69 G298 (kcal/mol) = -15.64 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), S(441); S(9617)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.450e+00 -6.672e-01 -2.457e-01 1.599e-02 / CHEB/ 1.313e+01 1.640e+00 -1.196e-01 -5.398e-02 / CHEB/ -4.378e-01 5.463e-01 6.062e-02 -2.005e-02 / CHEB/ -3.292e-01 7.360e-02 2.796e-02 1.647e-02 / CHEB/ -1.262e-01 -1.276e-02 -1.224e-02 1.015e-02 / CHEB/ -2.916e-02 9.953e-03 -1.123e-02 -3.172e-03 / | |||||||||||||||||||
| 40914. | ![]() |
⇔ | ![]() |
PDepNetwork #2544 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -1.71 G298 (kcal/mol) = -19.16 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), S(6362); S(9617)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.610e+00 -1.869e+00 -3.606e-01 2.028e-02 / CHEB/ 1.445e+01 2.509e+00 -1.315e-01 -7.876e-02 / CHEB/ -3.972e-01 7.360e-01 1.104e-01 -2.206e-02 / CHEB/ -4.332e-01 4.120e-02 3.929e-02 1.955e-02 / CHEB/ -1.812e-01 -6.040e-02 -1.776e-02 7.559e-03 / CHEB/ -4.174e-02 -1.522e-02 -1.523e-02 -4.287e-03 / | |||||||||||||||||||
| 35127. | ![]() |
⇔ | ![]() |
PDepNetwork #2330 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -1.47 G298 (kcal/mol) = -4.49 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), S(9617); S(9356)(+M)=S(9617)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.826e+00 8.084e-01 -1.838e-01 1.988e-02 / CHEB/ 1.015e+01 1.059e+00 -1.360e-01 -2.690e-02 / CHEB/ -4.534e-01 3.934e-01 3.034e-02 -2.933e-02 / CHEB/ -1.488e-01 5.804e-02 4.587e-02 -3.037e-03 / CHEB/ -3.426e-02 -1.372e-02 1.232e-02 7.275e-03 / CHEB/ -2.028e-02 8.894e-03 -7.292e-03 4.015e-03 / | |||||||||||||||||||
| 23570. | + ![]() |
⇔ | + ![]() |
PDepNetwork #1416 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 44.75
S298 (cal/mol*K) = -5.78 G298 (kcal/mol) = 46.47 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1416 ! Flux pairs: S(3200), S(6892); O2(157), H(8); O2(157)+S(3200)(+M)=H(8)+S(6892)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.679e+00 -1.761e-02 -1.213e-02 -6.617e-03 / CHEB/ 1.558e+01 1.400e-02 9.584e-03 5.176e-03 / CHEB/ 3.245e-01 -6.934e-04 -4.436e-04 -2.108e-04 / CHEB/ 9.792e-02 -6.449e-05 -4.648e-05 -2.723e-05 / CHEB/ 1.769e-02 2.223e-04 1.532e-04 8.367e-05 / CHEB/ -5.741e-03 2.459e-04 1.697e-04 9.291e-05 / | |||||||||||||||||||
| 34787. | + ![]() |
⇔ | ![]() |
PDepNetwork #2247 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -35.51 G298 (kcal/mol) = -12.47 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2247 ! Flux pairs: O2(4), S(6892); S(6362), S(6892); O2(4)+S(6362)(+M)=S(6892)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+01 1.051e+00 -1.850e-01 1.631e-02 / CHEB/ -8.559e-01 8.172e-01 7.362e-02 -4.809e-02 / CHEB/ -4.820e-01 1.325e-01 8.534e-02 6.255e-03 / CHEB/ -1.846e-01 9.942e-03 1.694e-02 1.261e-02 / CHEB/ -8.717e-02 3.873e-03 3.564e-04 3.472e-03 / CHEB/ -3.001e-02 -1.304e-02 6.273e-04 1.894e-03 / | |||||||||||||||||||
| 40915. | ![]() |
⇔ | + ![]() |
PDepNetwork #2544 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 27.64 G298 (kcal/mol) = 43.95 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), F(37); S(9617), S(9453); S(9617)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.386e+01 -1.745e+00 -6.887e-01 -2.229e-02 / CHEB/ 2.059e+01 2.544e+00 2.064e-01 -6.987e-02 / CHEB/ -2.987e-01 4.706e-01 1.111e-01 1.706e-02 / CHEB/ -3.352e-01 -9.063e-02 4.808e-03 3.942e-03 / CHEB/ -1.638e-01 -1.064e-01 -1.117e-02 -6.404e-03 / CHEB/ -6.351e-02 -3.114e-02 -1.287e-03 -1.719e-03 / | |||||||||||||||||||
| 40956. | ![]() |
⇔ | + ![]() |
PDepNetwork #225 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 94.11
S298 (cal/mol*K) = 41.70 G298 (kcal/mol) = 81.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), OH(2); S(161), S(130); S(161)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.364e+01 -2.550e-01 -3.735e-01 4.633e-02 / CHEB/ 3.013e+01 1.498e+00 3.459e-02 -7.873e-02 / CHEB/ -5.089e-01 4.312e-01 1.302e-01 -1.940e-02 / CHEB/ -4.067e-01 2.728e-02 5.878e-02 1.236e-02 / CHEB/ -1.812e-01 -8.044e-02 7.269e-03 1.442e-02 / CHEB/ -4.423e-02 -6.358e-02 -1.142e-02 5.528e-03 / | |||||||||||||||||||
| 31896. | + ![]() |
⇔ | ![]() |
PDepNetwork #1865 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91 G298 (kcal/mol) = -0.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1865 ! Flux pairs: O2(4), S(9022); C3H3(5625), S(9022); O2(4)+C3H3(5625)(+M)=S(9022)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.910e+00 -6.728e-01 -2.026e-01 -2.146e-03 / CHEB/ 6.871e-01 6.851e-01 1.530e-01 -3.188e-02 / CHEB/ -9.030e-02 2.449e-02 5.670e-02 2.394e-02 / CHEB/ -3.535e-02 -4.752e-02 -9.781e-03 8.283e-03 / CHEB/ 2.005e-02 -7.540e-03 -8.059e-03 -2.462e-03 / CHEB/ 2.114e-02 6.294e-03 1.311e-03 -9.907e-04 / DUPLICATE | |||||||||||||||||||
| 31982. | + ![]() |
⇔ | ![]() |
PDepNetwork #1864 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91 G298 (kcal/mol) = -0.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1864 ! Flux pairs: O2(4), S(9022); C3H3(5625), S(9022); O2(4)+C3H3(5625)(+M)=S(9022)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.772e+00 9.387e-01 -1.673e-01 -2.348e-02 / CHEB/ 2.047e-01 9.650e-01 6.279e-02 -1.036e-02 / CHEB/ -3.210e-01 1.296e-01 7.129e-02 9.714e-03 / CHEB/ -1.820e-01 -3.999e-02 1.702e-02 1.212e-02 / CHEB/ -5.321e-02 -1.811e-02 -6.471e-04 2.681e-03 / CHEB/ 1.166e-02 -1.345e-03 -6.621e-04 -4.482e-04 / DUPLICATE | |||||||||||||||||||
| 41142. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2517 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 62.77
S298 (cal/mol*K) = 4.92 G298 (kcal/mol) = 61.30 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2517 ! Flux pairs: S(9453), C3H3(5625); HO2(13), CF2O2(502); HO2(13)+S(9453)(+M)=CF2O2(502)+C3H3(5625)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.508e+01 -5.091e-02 -3.369e-02 -1.715e-02 / CHEB/ 2.173e+01 -2.517e-02 -1.592e-02 -7.414e-03 / CHEB/ 3.580e-01 2.108e-02 1.368e-02 6.706e-03 / CHEB/ 1.015e-01 2.723e-02 1.710e-02 7.861e-03 / CHEB/ 3.096e-02 9.985e-03 6.023e-03 2.533e-03 / CHEB/ 5.468e-03 -3.573e-03 -2.243e-03 -1.027e-03 / | |||||||||||||||||||
| 41206. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -71.97
S298 (cal/mol*K) = -6.21 G298 (kcal/mol) = -70.12 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: CF2O2(502), S(1490); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CF2O2(502)+C2H5(32)=S(1490)+C2H4(30) 8.670000e+12 0.000 0.000 | |||||||||||||||||||
| 32041. | + ![]() |
⇔ | ![]() |
PDepNetwork #1587 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -41.32 G298 (kcal/mol) = -62.60 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1587 ! Flux pairs: CH2Br(453), S(7449); S(5016), S(7449); CH2Br(453)+S(5016)(+M)=S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 5.887e-01 -1.050e-01 -1.220e-02 / CHEB/ -8.013e-01 4.880e-01 1.188e-02 -1.310e-02 / CHEB/ -4.592e-01 3.044e-01 -2.566e-02 1.403e-02 / CHEB/ -2.513e-01 1.501e-01 -1.279e-02 -3.310e-03 / CHEB/ -1.220e-01 4.845e-02 6.557e-03 -9.674e-03 / CHEB/ -5.525e-02 4.216e-03 1.121e-02 -3.377e-03 / | |||||||||||||||||||
| 42695. | ![]() |
⇔ | ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -36.07
S298 (cal/mol*K) = -0.12 G298 (kcal/mol) = -36.03 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(441); S(9452)(+M)=S(441)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.786e-01 -1.388e-01 -3.889e-01 2.076e-02 / CHEB/ 7.897e+00 2.244e+00 -1.389e-01 -5.940e-02 / CHEB/ -4.592e-01 6.289e-01 9.900e-02 -3.246e-02 / CHEB/ -4.013e-01 -1.559e-03 5.312e-02 9.951e-03 / CHEB/ -1.892e-01 -7.602e-02 -2.595e-03 8.003e-03 / CHEB/ -8.795e-02 -1.624e-02 -9.926e-03 -1.459e-03 / | |||||||||||||||||||
| 42696. | ![]() |
⇔ | ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -39.59
S298 (cal/mol*K) = -0.14 G298 (kcal/mol) = -39.55 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(6362); S(9452)(+M)=S(6362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.038e-01 -1.256e+00 -5.009e-01 2.704e-02 / CHEB/ 9.152e+00 3.088e+00 -1.377e-01 -8.952e-02 / CHEB/ -4.455e-01 7.710e-01 1.490e-01 -2.936e-02 / CHEB/ -4.979e-01 -4.087e-02 5.531e-02 1.485e-02 / CHEB/ -2.389e-01 -1.151e-01 -1.377e-02 4.206e-03 / CHEB/ -1.008e-01 -3.596e-02 -1.494e-02 -3.859e-03 / | |||||||||||||||||||
| 42694. | ![]() |
⇔ | ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.00
S298 (cal/mol*K) = 3.04 G298 (kcal/mol) = -15.90 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(9356); S(9452)(+M)=S(9356)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.350e+00 9.784e-01 -2.542e-01 2.136e-04 / CHEB/ 6.831e+00 1.423e+00 -1.265e-01 -1.862e-02 / CHEB/ -3.617e-01 5.160e-01 3.206e-02 -3.097e-02 / CHEB/ -2.535e-01 6.899e-02 3.936e-02 -5.055e-03 / CHEB/ -1.487e-01 -2.120e-02 1.206e-02 6.004e-03 / CHEB/ -1.066e-01 9.549e-04 -1.535e-03 2.728e-03 / | |||||||||||||||||||
| 42659. | ![]() |
⇔ | ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.93
S298 (cal/mol*K) = 1.57 G298 (kcal/mol) = -20.39 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), S(9617); S(9452)(+M)=S(9617)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.814e+00 1.555e+00 -1.857e-01 -6.943e-03 / CHEB/ 2.768e+00 8.732e-01 5.557e-02 -9.238e-03 / CHEB/ -6.058e-01 3.121e-01 -1.057e-02 6.134e-03 / CHEB/ -2.203e-01 9.491e-02 -1.628e-02 -9.031e-04 / CHEB/ -1.235e-01 5.204e-02 -4.726e-03 -4.286e-03 / CHEB/ -9.996e-02 3.752e-02 3.312e-03 -2.743e-03 / | |||||||||||||||||||
| 42697. | ![]() |
⇔ | + ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 32.26
S298 (cal/mol*K) = 29.20 G298 (kcal/mol) = 23.56 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), F(37); S(9452), S(9453); S(9452)(+M)=F(37)+S(9453)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.787e+00 -8.773e-01 -8.456e-01 -2.885e-02 / CHEB/ 1.532e+01 2.467e+00 4.621e-01 -1.296e-01 / CHEB/ -1.136e-01 2.086e-01 1.831e-01 4.318e-02 / CHEB/ -3.064e-01 -2.067e-01 -2.544e-02 2.525e-02 / CHEB/ -2.189e-01 -1.155e-01 -4.752e-02 -2.014e-03 / CHEB/ -1.415e-01 -1.665e-02 -1.545e-02 -4.834e-03 / | |||||||||||||||||||
| 32045. | + ![]() |
⇔ | ![]() |
PDepNetwork #1587 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = -43.40 G298 (kcal/mol) = -67.40 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #1587 ! Flux pairs: CH2Br(453), S(7451); S(5016), S(7451); CH2Br(453)+S(5016)(+M)=S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.235e+01 -3.859e-01 -1.509e-01 7.560e-02 / CHEB/ -4.272e-01 1.049e+00 -8.976e-02 -8.343e-02 / CHEB/ -5.242e-01 4.352e-01 3.293e-02 -7.547e-03 / CHEB/ -3.563e-01 1.390e-01 4.665e-02 1.636e-02 / CHEB/ -1.781e-01 1.225e-02 2.421e-02 1.005e-02 / CHEB/ -6.559e-02 -1.187e-02 5.642e-03 9.416e-04 / | |||||||||||||||||||
| 42070. | ![]() |
⇔ | ![]() |
PDepNetwork #2587 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -2.07 G298 (kcal/mol) = -4.80 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2587 ! Flux pairs: S(7449), S(7451); S(7449)(+M)=S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.001e+00 3.077e-01 -7.043e-02 2.013e-03 / CHEB/ 1.111e+01 5.436e-01 -1.162e-01 1.644e-04 / CHEB/ -3.417e-01 3.710e-01 -6.070e-02 -6.764e-03 / CHEB/ -2.167e-01 1.876e-01 -1.029e-02 -9.187e-03 / CHEB/ -1.106e-01 6.125e-02 1.328e-02 -5.419e-03 / CHEB/ -4.899e-02 5.133e-03 1.309e-02 2.329e-04 / | |||||||||||||||||||
| 43507. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2652 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2652 ! Flux pairs: S(7451), S(7451); O2(157), O2(4); O2(157)+S(7451)(+M)=O2(4)+S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.037e+00 -6.365e-03 -4.417e-03 -2.440e-03 / CHEB/ 3.275e+00 2.052e-03 1.419e-03 7.801e-04 / CHEB/ 1.874e-01 -7.772e-04 -5.373e-04 -2.949e-04 / CHEB/ 3.898e-02 2.455e-04 1.692e-04 9.244e-05 / CHEB/ 4.150e-03 1.279e-04 8.884e-05 4.914e-05 / CHEB/ -1.856e-03 9.061e-05 6.273e-05 3.452e-05 / DUPLICATE | |||||||||||||||||||
| 43791. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2651 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 37.67
S298 (cal/mol*K) = 7.69 G298 (kcal/mol) = 35.38 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2651 ! Flux pairs: S(7451), S(588); O2(157), CH2Br(453); O2(157)+S(7451)(+M)=CH2Br(453)+S(588)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.078e+00 -2.417e-02 -1.659e-02 -8.996e-03 / CHEB/ 1.365e+01 1.779e-02 1.212e-02 6.482e-03 / CHEB/ 3.035e-01 8.347e-04 6.230e-04 3.840e-04 / CHEB/ 8.308e-02 5.171e-04 3.579e-04 1.970e-04 / CHEB/ 2.115e-02 2.291e-04 1.596e-04 8.872e-05 / CHEB/ 3.093e-03 9.580e-05 6.690e-05 3.734e-05 / | |||||||||||||||||||
| 43792. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2651 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2651 ! Flux pairs: S(7451), S(7451); O2(157), O2(4); O2(157)+S(7451)(+M)=O2(4)+S(7451)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.826e+00 -2.581e-02 -1.770e-02 -9.584e-03 / CHEB/ 4.362e+00 1.847e-02 1.255e-02 6.697e-03 / CHEB/ 2.620e-01 8.081e-04 6.077e-04 3.784e-04 / CHEB/ 7.211e-02 4.339e-04 3.006e-04 1.657e-04 / CHEB/ 1.960e-02 1.942e-04 1.353e-04 7.520e-05 / CHEB/ 3.857e-03 9.580e-05 6.674e-05 3.710e-05 / DUPLICATE | |||||||||||||||||||
| 35088. | ![]() |
⇔ | + ![]() |
PDepNetwork #2142 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 65.81
S298 (cal/mol*K) = 23.44 G298 (kcal/mol) = 58.82 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2142 ! Flux pairs: S(441), H(8); S(441), S(9614); S(441)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.342e+01 -3.699e-01 -3.159e-01 7.957e-03 / CHEB/ 2.143e+01 1.184e+00 7.036e-02 -5.285e-02 / CHEB/ -2.658e-01 3.122e-01 3.261e-02 3.291e-02 / CHEB/ -2.066e-01 4.695e-02 -2.569e-02 1.394e-02 / CHEB/ -7.304e-02 6.339e-04 -1.359e-02 -1.237e-02 / CHEB/ -1.744e-02 1.477e-03 1.182e-02 -1.075e-02 / | |||||||||||||||||||
| 35101. | ![]() |
⇔ | + ![]() |
PDepNetwork #2246 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 69.33
S298 (cal/mol*K) = 23.46 G298 (kcal/mol) = 62.34 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2246 ! Flux pairs: S(6362), H(8); S(6362), S(9614); S(6362)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.554e+01 -1.446e+00 -4.784e-01 2.370e-02 / CHEB/ 2.339e+01 1.982e+00 1.033e-01 -9.740e-02 / CHEB/ -2.485e-01 4.546e-01 9.838e-02 2.583e-02 / CHEB/ -3.013e-01 1.652e-03 -1.186e-02 2.290e-02 / CHEB/ -1.302e-01 -4.673e-02 -2.516e-02 -6.015e-03 / CHEB/ -3.292e-02 -1.960e-02 -1.117e-03 -9.611e-03 / | |||||||||||||||||||
| 35110. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -1.41 G298 (kcal/mol) = -4.01 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(9356)=HO2(13)+S(9614) 2.053736e+12 0.224 20.870 | |||||||||||||||||||
| 35124. | ![]() |
⇔ | + ![]() |
PDepNetwork #2330 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 44.73
S298 (cal/mol*K) = 20.28 G298 (kcal/mol) = 38.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2330 ! Flux pairs: S(9356), H(8); S(9356), S(9614); S(9356)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.304e+00 9.424e-01 -2.091e-01 1.009e-02 / CHEB/ 1.392e+01 4.922e-01 9.885e-02 -4.929e-02 / CHEB/ -1.577e-01 6.047e-02 4.099e-02 2.686e-02 / CHEB/ -2.521e-02 1.431e-02 -3.594e-02 2.561e-02 / CHEB/ -7.005e-03 3.875e-02 -3.295e-02 -2.370e-03 / CHEB/ -2.868e-02 3.452e-02 2.109e-03 -1.434e-02 / | |||||||||||||||||||
| 40925. | ![]() |
⇔ | + ![]() |
PDepNetwork #2544 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 49.67
S298 (cal/mol*K) = 21.75 G298 (kcal/mol) = 43.18 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2544 ! Flux pairs: S(9617), H(8); S(9617), S(9614); S(9617)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.480e+00 -3.911e-01 -3.100e-01 7.549e-03 / CHEB/ 1.681e+01 1.311e+00 1.987e-02 -5.795e-02 / CHEB/ -1.113e-01 3.305e-01 5.121e-02 1.073e-02 / CHEB/ -1.540e-01 2.210e-02 -1.309e-03 1.270e-02 / CHEB/ -6.589e-02 -4.889e-03 -1.079e-02 -2.593e-03 / CHEB/ -2.781e-02 1.682e-02 5.041e-03 -7.214e-03 / | |||||||||||||||||||
| 42719. | ![]() |
⇔ | + ![]() |
PDepNetwork #2640 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = 23.32 G298 (kcal/mol) = 22.79 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2640 ! Flux pairs: S(9452), H(8); S(9452), S(9614); S(9452)(+M)=H(8)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -3.877e-02 -3.839e-01 1.089e-02 / CHEB/ 1.166e+01 1.570e+00 5.973e-02 -9.138e-02 / CHEB/ 7.389e-03 2.695e-01 1.252e-01 -5.708e-03 / CHEB/ -1.636e-01 -9.634e-02 3.020e-02 1.775e-02 / CHEB/ -1.199e-01 -7.462e-02 -1.301e-02 8.225e-03 / CHEB/ -9.385e-02 -4.667e-03 -8.191e-03 -1.973e-05 / | |||||||||||||||||||
| 44247. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -60.24
S298 (cal/mol*K) = -9.03 G298 (kcal/mol) = -57.55 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(9356)=CH4(3)+S(9614) 2.000000e+13 0.000 0.000 | |||||||||||||||||||
| 44290. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2649 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2649 ! Flux pairs: S(7449), S(7449); O2(157), O2(4); O2(157)+S(7449)(+M)=O2(4)+S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.847e+00 -3.748e-03 -2.604e-03 -1.441e-03 / CHEB/ 2.464e+00 1.285e-03 8.911e-04 4.917e-04 / CHEB/ 2.103e-01 -6.286e-04 -4.358e-04 -2.404e-04 / CHEB/ 4.218e-02 1.609e-04 1.113e-04 6.117e-05 / CHEB/ 4.129e-03 6.651e-05 4.628e-05 2.568e-05 / CHEB/ -2.430e-03 6.147e-05 4.263e-05 2.352e-05 / DUPLICATE | |||||||||||||||||||
| 44324. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.01
S298 (cal/mol*K) = -9.29 G298 (kcal/mol) = -63.24 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(9356)=2-BTP(1)+S(9614) 1.359246e+18 -1.804 0.885 | |||||||||||||||||||
| 44344. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.03
S298 (cal/mol*K) = -6.02 G298 (kcal/mol) = -72.24 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(9356)=H2O(5)+S(9614) 7.071060e+13 0.000 5.313 | |||||||||||||||||||
| 44348. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.67
S298 (cal/mol*K) = -1.48 G298 (kcal/mol) = -42.23 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(9356)=HBR(92)+S(9614) 3.976960e+09 1.243 0.000 | |||||||||||||||||||
| 44471. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.08
S298 (cal/mol*K) = -8.35 G298 (kcal/mol) = -58.60 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(9356)=CHF3(42)+S(9614) 4.000000e+13 -0.000 0.000 | |||||||||||||||||||
| 44490. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -55.44
S298 (cal/mol*K) = -11.73 G298 (kcal/mol) = -51.94 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); CH2Br(453), CBr(461); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(9356)=CBr(461)+S(9614) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 44498. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -59.47
S298 (cal/mol*K) = -3.33 G298 (kcal/mol) = -58.48 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 H(8)+S(9356)=H2(10)+S(9614) 4.000000e+13 0.000 0.000 | |||||||||||||||||||
| 44502. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -91.38
S298 (cal/mol*K) = -3.54 G298 (kcal/mol) = -90.32 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 F(37)+S(9356)=HF(38)+S(9614) 1.000000e+14 -0.000 0.000 | |||||||||||||||||||
| 44529. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -10.43 G298 (kcal/mol) = -52.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(9356)=C2H6(31)+S(9614) 6.666660e+11 0.000 0.000 | |||||||||||||||||||
| 44543. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.57
S298 (cal/mol*K) = -8.46 G298 (kcal/mol) = -41.05 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(9356)=CH2O(20)+S(9614) 6.666660e+11 0.000 0.891 | |||||||||||||||||||
| 44599. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.37
S298 (cal/mol*K) = -4.87 G298 (kcal/mol) = -44.91 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(441), S(2262); S(9356), S(9614); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(9356)+S(441)=S(9614)+S(2262) 1.359246e+18 -1.804 3.459 | |||||||||||||||||||
| 44625. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -47.28
S298 (cal/mol*K) = -8.78 G298 (kcal/mol) = -44.67 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(9356), S(9614); C3H3(5625), C#CC(4416); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(9356)=C#CC(4416)+S(9614) 1.359246e+18 -1.804 3.293 | |||||||||||||||||||
| 45141. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2718 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2718 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.380e+00 -3.833e-03 -2.661e-03 -1.472e-03 / CHEB/ 3.276e+00 3.146e-03 2.182e-03 1.204e-03 / CHEB/ -8.337e-03 -9.353e-05 -6.259e-05 -3.245e-05 / CHEB/ -4.546e-02 2.489e-04 1.723e-04 9.484e-05 / CHEB/ -2.435e-02 2.147e-05 1.518e-05 8.641e-06 / CHEB/ -5.358e-03 -3.009e-05 -2.089e-05 -1.155e-05 / DUPLICATE | |||||||||||||||||||
| 45300. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2717 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2717 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.981e+00 -6.188e-02 -4.112e-02 -2.107e-02 / CHEB/ 1.781e+00 5.559e-02 3.633e-02 1.805e-02 / CHEB/ 2.052e-01 7.290e-03 5.164e-03 2.944e-03 / CHEB/ 2.478e-02 -8.004e-03 -5.002e-03 -2.267e-03 / CHEB/ -3.127e-03 2.461e-03 1.453e-03 5.760e-04 / CHEB/ -6.383e-03 1.037e-03 6.619e-04 3.129e-04 / DUPLICATE | |||||||||||||||||||
| 46104. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2648 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = 2.77 G298 (kcal/mol) = 21.62 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2648 ! Flux pairs: S(7449), S(7372); O2(157), CH2Br(453); O2(157)+S(7449)(+M)=CH2Br(453)+S(7372)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.959e+00 -5.447e-02 -3.654e-02 -1.905e-02 / CHEB/ 1.211e+01 4.828e-02 3.192e-02 1.620e-02 / CHEB/ -3.772e-01 4.461e-03 3.280e-03 1.977e-03 / CHEB/ -1.560e-01 -4.203e-03 -2.664e-03 -1.243e-03 / CHEB/ -6.568e-02 2.731e-03 1.697e-03 7.590e-04 / CHEB/ -3.155e-02 -2.381e-03 -1.504e-03 -6.968e-04 / | |||||||||||||||||||
| 46105. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2648 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2648 ! Flux pairs: S(7449), S(7449); O2(157), O2(4); O2(157)+S(7449)(+M)=O2(4)+S(7449)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.031e+01 -2.041e-01 -1.146e-01 -4.155e-02 / CHEB/ 1.499e+00 2.292e-01 1.209e-01 3.638e-02 / CHEB/ 2.065e-01 -1.528e-02 1.440e-05 7.773e-03 / CHEB/ 4.812e-02 -2.071e-02 -1.154e-02 -3.746e-03 / CHEB/ 2.190e-02 6.807e-03 1.448e-03 -1.649e-03 / CHEB/ -3.687e-04 -4.915e-03 -1.663e-03 2.256e-04 / DUPLICATE | |||||||||||||||||||
| 47140. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2716 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2716 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.108e+01 -2.935e-03 -2.040e-03 -1.130e-03 / CHEB/ 6.909e-01 -4.655e-04 -3.232e-04 -1.786e-04 / CHEB/ 2.407e-01 -8.170e-05 -5.666e-05 -3.127e-05 / CHEB/ 5.333e-02 -1.442e-04 -1.001e-04 -5.530e-05 / CHEB/ 6.671e-03 1.625e-04 1.129e-04 6.242e-05 / CHEB/ -3.168e-03 4.820e-05 3.344e-05 1.847e-05 / DUPLICATE | |||||||||||||||||||
| 47945. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2812 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 47.28
S298 (cal/mol*K) = 8.78 G298 (kcal/mol) = 44.67 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(9614), S(9356); C#CC(4416), C3H3(5625); C#CC(4416)+S(9614)(+M)=C3H3(5625)+S(9356)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.136e+01 -2.056e-02 -1.414e-02 -7.694e-03 / CHEB/ 2.494e+01 1.513e-02 1.034e-02 5.568e-03 / CHEB/ -1.202e-01 1.492e-03 1.062e-03 6.104e-04 / CHEB/ -1.162e-01 9.697e-04 6.721e-04 3.705e-04 / CHEB/ -8.359e-02 4.792e-04 3.333e-04 1.848e-04 / CHEB/ -5.404e-02 1.889e-04 1.319e-04 7.360e-05 / | |||||||||||||||||||
| 49463. | + ![]() |
⇔ | + ![]() |
PDepNetwork #2715 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00 G298 (kcal/mol) = -22.54 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #2715 ! Flux pairs: S(9614), S(9614); O2(157), O2(4); O2(157)+S(9614)(+M)=O2(4)+S(9614)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.022e+01 -2.885e-01 -1.626e-01 -5.825e-02 / CHEB/ 1.563e+00 1.868e-01 9.779e-02 2.762e-02 / CHEB/ 3.450e-01 9.454e-02 5.166e-02 1.692e-02 / CHEB/ 1.345e-03 -6.667e-03 2.616e-03 6.924e-03 / CHEB/ -1.864e-02 -2.412e-03 -4.375e-04 8.967e-04 / CHEB/ -6.071e-03 -1.959e-04 -9.134e-04 -9.667e-04 / DUPLICATE | |||||||||||||||||||
| 35023. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -23.35 G298 (kcal/mol) = 2.34 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(9586), S(9478); BR(90), S(9478); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(9586)=S(9478) 8.000000e+12 0.000 2.680 | |||||||||||||||||||
| 50458. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -93.11
S298 (cal/mol*K) = -47.99 G298 (kcal/mol) = -78.81 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(127), S(9586); S(6362), S(9586); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(127)+S(6362)=S(9586) 2.819790e+13 -0.127 0.000 | |||||||||||||||||||
| 50483. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.06
S298 (cal/mol*K) = -11.07 G298 (kcal/mol) = -70.77 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(9478)=2-BTP(1)+S(9586) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 50519. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -82.79
S298 (cal/mol*K) = 1.59 G298 (kcal/mol) = -83.26 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(9478)=HBR(92)+S(9586) 8.953050e+16 -1.200 0.000 | |||||||||||||||||||
| 50644. | + ![]() |
⇔ | + ![]() |
Disproportionation-Y | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -6.10 G298 (kcal/mol) = -63.76 |
|||||||||||||||||||
| ! Template reaction: Disproportionation-Y ! Flux pairs: S(9478), S(9586); CH3(19), CBr(461); ! Estimated from node Root_N-4R->F CH3(19)+S(9478)=CBr(461)+S(9586) 1.916180e+15 -0.546 0.000 | |||||||||||||||||||
| 50443. | ![]() |
⇔ | ![]() |
Intra_2+2_cycloaddition_Cd | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -6.24 G298 (kcal/mol) = -2.71 |
|||||||||||||||||||
| ! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(9586), S(14262); ! Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CddC_2] ! Euclidian distance = 1.0 ! family: Intra_2+2_cycloaddition_Cd S(9586)=S(14262) 4.999980e+11 0.056 29.257 | |||||||||||||||||||
| 50447. | ![]() |
⇔ | ![]() |
Intra_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.17
S298 (cal/mol*K) = -4.24 G298 (kcal/mol) = -31.91 |
|||||||||||||||||||
| ! Template reaction: Intra_Disproportionation ! Flux pairs: S(14266), S(9586); ! From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe ! Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(14266)=S(9586) 1.949000e+11 0.486 5.464 | |||||||||||||||||||
| 51409. | ![]() |
⇔ | ![]() |
Birad_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -9.97
S298 (cal/mol*K) = -6.01 G298 (kcal/mol) = -8.18 |
|||||||||||||||||||
| ! Template reaction: Birad_recombination ! Flux pairs: S(14266), S(14511); ! Estimated using template [Rn;C_rad_out_1H;Ypri_rad_out] for rate rule [R3_SD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out] ! Euclidian distance = 3.0 ! family: Birad_recombination S(14266)=S(14511) 2.000000e+12 0.000 1.800 | |||||||||||||||||||
| 50442. | ![]() |
⇔ | ![]() |
1,3_sigmatropic_rearrangement | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = 0.00 |
|||||||||||||||||||
| ! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14261), S(9586); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(14261)=S(9586) 9.393650e+11 0.324 38.462 | |||||||||||||||||||
| 52184. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -64.52
S298 (cal/mol*K) = -3.36 G298 (kcal/mol) = -63.52 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(463), S(1503); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(463)=OH(2)+S(1503) 6.000000e+13 0.000 0.000 | |||||||||||||||||||
| 52110. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -84.96
S298 (cal/mol*K) = -25.55 G298 (kcal/mol) = -77.35 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14261); H(8), S(14261); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_N-3C-inRing_Ext-3C-R_4R!H->C_N-Sp-3C-2C H(8)+S(14650)=S(14261) 2.837120e+14 -0.251 1.830 | |||||||||||||||||||
| 52125. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -35.80
S298 (cal/mol*K) = -3.86 G298 (kcal/mol) = -34.65 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(14650), S(14261); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(14650)=O2(4)+S(14261) 8.530620e+19 -2.536 0.355 | |||||||||||||||||||
| 52168. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.87
S298 (cal/mol*K) = -11.50 G298 (kcal/mol) = -39.45 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(14650)=2-BTP(1)+S(14261) 2.038869e+18 -1.804 4.135 | |||||||||||||||||||
| 52229. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -42.90
S298 (cal/mol*K) = -3.18 G298 (kcal/mol) = -41.95 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(220), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(220)+S(14650)=CF3CCH(84)+S(14261) 2.000000e+12 0.000 3.088 | |||||||||||||||||||
| 52232. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -43.45
S298 (cal/mol*K) = -3.72 G298 (kcal/mol) = -42.34 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(14650)=CF3CCH(84)+S(14261) 1.359246e+18 -1.804 4.019 | |||||||||||||||||||
| 52246. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.44
S298 (cal/mol*K) = 3.79 G298 (kcal/mol) = -3.57 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(14261)=HBR(92)+S(14650) 1.709660e+55 -11.953 16.829 | |||||||||||||||||||
| 52261. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.01
S298 (cal/mol*K) = -3.76 G298 (kcal/mol) = -18.89 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(14261)=CH4(3)+S(14650) 1.679958e-09 6.261 0.000 | |||||||||||||||||||
| 52438. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = -6.46 G298 (kcal/mol) = -13.28 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(14261), S(14650); CH2Br(453), CBr(461); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(453)+S(14261)=CBr(461)+S(14650) 1.084012e-03 4.501 2.286 | |||||||||||||||||||
| 52475. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -1.84 G298 (kcal/mol) = -63.42 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(14650)=CH2O(20)+S(14261) 7.230000e+13 0.000 0.567 | |||||||||||||||||||
| 52493. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -48.92
S298 (cal/mol*K) = -3.79 G298 (kcal/mol) = -47.79 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(14650)=C2H4(30)+S(14261) 4.560000e+14 -0.700 2.129 | |||||||||||||||||||
| 52508. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.68
S298 (cal/mol*K) = -6.96 G298 (kcal/mol) = -44.61 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(463)+S(14650)=S(1503)+S(14261) 2.420000e+12 -0.000 2.894 | |||||||||||||||||||
| 52597. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -69.28
S298 (cal/mol*K) = -4.53 G298 (kcal/mol) = -67.93 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(14650), S(14261); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(14650)=CO(15)+S(14261) 9.477410e+23 -3.539 2.088 | |||||||||||||||||||
| 52833. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -4.30 G298 (kcal/mol) = -43.10 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(14650), S(14261); C2H3F2(65), CH2CF2(57); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C2H3F2(65)+S(14650)=CH2CF2(57)+S(14261) 2.038869e+18 -1.804 3.834 | |||||||||||||||||||
| 53098. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.78
S298 (cal/mol*K) = -4.02 G298 (kcal/mol) = -24.58 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(14261)=2-BTP(1)+S(14650) 2.778420e+03 2.980 4.043 | |||||||||||||||||||
| 53126. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.80
S298 (cal/mol*K) = -0.74 G298 (kcal/mol) = -33.58 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(14261), S(14650); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(14261)=H2O(5)+S(14650) 3.079500e+22 -2.482 11.731 | |||||||||||||||||||
| 53213. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = -3.08 G298 (kcal/mol) = -19.94 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(14261)=CHF3(42)+S(14650) 1.448224e-06 5.703 1.337 | |||||||||||||||||||
| 53114. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.44
S298 (cal/mol*K) = -29.37 G298 (kcal/mol) = -8.68 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14844); O2(4), S(14844); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(14650)=S(14844) 7.684400e+13 -0.361 2.603 | |||||||||||||||||||
| 52094. | ![]() |
⇔ | ![]() |
Intra_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -33.52
S298 (cal/mol*K) = -3.93 G298 (kcal/mol) = -32.35 |
|||||||||||||||||||
| ! Template reaction: Intra_Disproportionation ! Flux pairs: S(14637), S(14261); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(14637)=S(14261) 1.949000e+11 0.486 5.464 | |||||||||||||||||||
| 53117. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -26.65 G298 (kcal/mol) = -8.49 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(14650), S(14846); O2(4), S(14846); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(14650)=S(14846) 7.684400e+13 -0.361 2.845 | |||||||||||||||||||
| 53271. | ![]() |
⇔ | ![]() |
1,3_sigmatropic_rearrangement | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -2.72 G298 (kcal/mol) = -0.19 |
|||||||||||||||||||
| ! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14846), S(14844); ! Estimated from node Root S(14846)=S(14844) 4.627090e+20 -1.976 54.546 | |||||||||||||||||||
| 50464. | ![]() |
⇔ | ![]() |
Singlet_Carbene_Intra_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.74
S298 (cal/mol*K) = -27.17 G298 (kcal/mol) = -58.64 |
|||||||||||||||||||
| ! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(14277), S(9586); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing S(14277)=S(9586) 3.333330e+12 0.000 7.877 | |||||||||||||||||||
| 53320. | ![]() |
⇔ | ![]() |
Birad_recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.86 G298 (kcal/mol) = -13.67 |
|||||||||||||||||||
| ! Template reaction: Birad_recombination ! Flux pairs: S(14637), S(14900); ! Estimated using template [Rn;C_rad_out_1H;Ypri_rad_out] for rate rule [R3_SD;C_rad_out_H/NonDeC;CdsinglepriDe_rad_out] ! Euclidian distance = 3.0 ! family: Birad_recombination S(14637)=S(14900) 2.000000e+12 0.000 1.800 | |||||||||||||||||||
| 53698. | + ![]() |
⇔ | + ![]() |
CO_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = -7.14 G298 (kcal/mol) = -65.06 |
|||||||||||||||||||
| ! Template reaction: CO_Disproportionation ! Flux pairs: S(445), S(379); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(445)=CO(15)+S(379) 9.477410e+23 -3.539 2.347 | |||||||||||||||||||
| 53724. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -0.47 G298 (kcal/mol) = -22.80 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(379)=CHF3(42)+S(445) 1.448224e-06 5.703 0.987 | |||||||||||||||||||
| 53815. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -53.24
S298 (cal/mol*K) = 4.34 G298 (kcal/mol) = -54.53 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(379), S(445); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(379)=HF(38)+S(445) 1.296666e+13 -0.000 0.000 | |||||||||||||||||||
| 53839. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -51.15
S298 (cal/mol*K) = 1.73 G298 (kcal/mol) = -51.66 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(14261), S(14650); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(14261)=HF(38)+S(14650) 1.296666e+13 -0.000 0.000 | |||||||||||||||||||
| 53903. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -15.79
S298 (cal/mol*K) = -5.16 G298 (kcal/mol) = -14.25 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(14261)=C2H6(31)+S(14650) 5.615860e-03 4.416 4.510 | |||||||||||||||||||
| 53933. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -3.34
S298 (cal/mol*K) = -3.19 G298 (kcal/mol) = -2.39 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N- ! Sp-6R!H-5BrCFINOPSSi ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(14261)=CH2O(20)+S(14650) 2.238560e+09 0.643 4.534 | |||||||||||||||||||
| 54154. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -6.14
S298 (cal/mol*K) = 0.41 G298 (kcal/mol) = -6.26 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: S(441), S(2262); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N- ! Sp-5R!H-4C_N-4C-inRing_5R!H->C_Ext-5C-R_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 S(441)+S(14261)=S(2262)+S(14650) 7.512820e-02 3.951 7.500 | |||||||||||||||||||
| 53447. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -4.41 G298 (kcal/mol) = 0.76 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(14846), S(14952); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(14846)=S(14952) 3.470000e+11 0.150 14.000 | |||||||||||||||||||
| 51070. | ![]() |
⇔ | ![]() |
1,3_sigmatropic_rearrangement | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = -4.28 G298 (kcal/mol) = -1.28 |
|||||||||||||||||||
| ! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(14262), S(14405); ! Estimated from node Root_1R!H-inRing S(14262)=S(14405) 4.098840e+62 -13.628 92.735 | |||||||||||||||||||
| 52091. | ![]() |
⇔ | ![]() |
Intra_2+2_cycloaddition_Cd | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.12
S298 (cal/mol*K) = -10.52 G298 (kcal/mol) = -3.99 |
|||||||||||||||||||
| ! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(14261), S(14405); ! Estimated using template [1,3-butadiene_backbone;C=C_1;CddC_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CddC_2] ! Euclidian distance = 1.0 ! family: Intra_2+2_cycloaddition_Cd S(14261)=S(14405) 4.999980e+11 0.056 29.257 | |||||||||||||||||||
| 52113. | ![]() |
⇔ | ![]() |
Singlet_Carbene_Intra_Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -66.74
S298 (cal/mol*K) = -27.17 G298 (kcal/mol) = -58.64 |
|||||||||||||||||||
| ! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(14652), S(14261); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing S(14652)=S(14261) 3.333330e+12 0.000 7.877 | |||||||||||||||||||
| 54632. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 1.95 G298 (kcal/mol) = -19.82 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(14261), S(14650); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS- ! R_5R!H->C_1R->C_Ext-5C-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(14261)=H2(10)+S(14650) 1.867000e+06 2.242 3.694 | |||||||||||||||||||
| 54908. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = -3.51 G298 (kcal/mol) = -6.01 |
|||||||||||||||||||
| ! Template reaction: H_Abstraction ! Flux pairs: C3H3(5625), C#CC(4416); S(14261), S(14650); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_Ext-6R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(5625)+S(14261)=C#CC(4416)+S(14650) 2.098480e-02 4.299 7.924 | |||||||||||||||||||
| 54305. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -5.94
S298 (cal/mol*K) = -3.37 G298 (kcal/mol) = -4.94 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(14952), S(15139); ! Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd_secNd;radadd_intra_cddouble] ! Euclidian distance = 1.4142135623730951 ! family: Intra_R_Add_Exocyclic S(14952)=S(15139) 1.680000e+09 0.840 9.200 | |||||||||||||||||||
| 55173. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -9.57 G298 (kcal/mol) = -41.74 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); S(463), S(1503); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(463)+S(445)=S(1503)+S(379) 2.420000e+12 -0.000 3.264 | |||||||||||||||||||
| 54966. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -16.61 G298 (kcal/mol) = 18.83 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(15139), S(15352); ! Estimated using template [R7_cyclic;doublebond_intra_pri;radadd_intra_csHCs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_csHCs] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(15139)=S(15352) 4.542695e+17 -0.500 23.028 | |||||||||||||||||||
| 54299. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = -9.21 G298 (kcal/mol) = -27.71 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(14952), S(15135); ! Estimated using an average for rate rule [cCs(-HR!H)CJ;CdsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(14952)=S(15135) 8.660000e+11 0.438 22.580 | |||||||||||||||||||
| 54967. | ![]() |
⇔ | ![]() |
Intra_R_Add_Exocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 5.83 G298 (kcal/mol) = 22.78 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(15135), S(15139); ! Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra_cs] for rate rule [R4_S_(Cd)_D;doublebond_intra_HNd_secNd;radadd_intra_csHNd] ! Euclidian distance = 2.449489742783178 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Exocyclic ! Ea raised from 102.6 to 103.1 kJ/mol to match endothermicity of reaction. S(15135)=S(15139) 3.360000e+09 0.840 24.651 | |||||||||||||||||||
| 55752. | ![]() |
⇔ | ![]() |
Intra_R_Add_Endocyclic | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 65.93
S298 (cal/mol*K) = -7.83 G298 (kcal/mol) = 68.26 |
|||||||||||||||||||
| ! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(15518), S(15135); ! Estimated using template [R5_SD;multiplebond_intra;radadd_intra] for rate rule [R5_SD_CO;carbonyl_intra_H;radadd_intra_O] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic ! Ea raised from 275.8 to 279.3 kJ/mol to match endothermicity of reaction. S(15518)=S(15135) 7.961063e+11 0.003 66.751 | |||||||||||||||||||
| 55856. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.61
S298 (cal/mol*K) = -30.22 G298 (kcal/mol) = -8.61 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(15518), S(15597); O2(4), S(15597); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(15518)=S(15597) 7.684400e+13 -0.361 2.562 | |||||||||||||||||||
| 55854. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.44
S298 (cal/mol*K) = -29.37 G298 (kcal/mol) = -8.68 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(15518), S(15596); O2(4), S(15596); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(15518)=S(15596) 7.684400e+13 -0.361 2.603 | |||||||||||||||||||
| 56569. | ![]() |
⇔ | ![]() |
1,3_sigmatropic_rearrangement | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = 0.85 G298 (kcal/mol) = -0.08 |
|||||||||||||||||||
| ! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(15597), S(15596); ! Estimated from node Root S(15597)=S(15596) 4.627090e+20 -1.976 55.134 | |||||||||||||||||||
| 55769. | ![]() |
⇔ | ![]() |
1,2_shiftC | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -25.44
S298 (cal/mol*K) = -4.61 G298 (kcal/mol) = -24.07 |
|||||||||||||||||||
| ! Template reaction: 1,2_shiftC ! Flux pairs: S(15531), S(15518); ! From training reaction 5 used for cCs(-HC)CJ;CdsJ;C ! Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC S(15531)=S(15518) 1.732000e+12 0.438 22.580 | |||||||||||||||||||
| 56910. | + ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -20.04
S298 (cal/mol*K) = -36.32 G298 (kcal/mol) = -9.22 |
|||||||||||||||||||
| ! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(15905), S(15531); HCO(17), S(15531); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Sp-4R!H=3R HCO(17)+S(15905)=S(15531) 4.193890e+06 1.760 8.837 | |||||||||||||||||||
| 57742. | + ![]() |
⇔ | ![]() |
R_Recombination | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -74.53
S298 (cal/mol*K) = -41.64 G298 (kcal/mol) = -62.12 |
|||||||||||||||||||
| ! Template reaction: R_Recombination ! Flux pairs: S(15518), S(16181); CH2Br(453), S(16181); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R CH2Br(453)+S(15518)=S(16181) 1.528870e+16 -0.421 0.546 | |||||||||||||||||||
| 4083. | + ![]() |
⇔ | ![]() |
PDepNetwork #69 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -33.15 G298 (kcal/mol) = -93.71 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #69 ! Flux pairs: O(9), S(1301); 2-BTP(1), S(1301); O(9)+2-BTP(1)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 -3.741e-01 -2.831e-01 6.231e-02 / CHEB/ 1.257e+00 1.553e+00 -7.809e-02 -9.256e-02 / CHEB/ -2.792e-01 5.335e-01 1.523e-01 -1.663e-02 / CHEB/ -3.344e-01 2.206e-02 7.003e-02 1.050e-02 / CHEB/ -1.567e-01 -9.282e-02 9.659e-03 1.318e-02 / CHEB/ -4.519e-02 -6.284e-02 -1.117e-02 6.598e-03 / | |||||||||||||||||||
| 4235. | ![]() |
⇔ | ![]() |
PDepNetwork #225 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 0.93 G298 (kcal/mol) = -17.69 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #225 ! Flux pairs: S(161), S(1301); S(161)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.089e+01 4.108e-01 -7.860e-02 8.627e-03 / CHEB/ 1.977e+01 7.201e-01 -1.237e-01 9.269e-03 / CHEB/ -4.949e-01 4.836e-01 -5.455e-02 -3.822e-03 / CHEB/ -3.326e-01 2.357e-01 2.418e-03 -9.349e-03 / CHEB/ -1.652e-01 6.394e-02 2.411e-02 -5.683e-03 / CHEB/ -5.866e-02 -1.489e-02 1.866e-02 6.737e-04 / | |||||||||||||||||||
| 4249. | ![]() |
⇔ | ![]() |
PDepNetwork #229 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -75.08
S298 (cal/mol*K) = -9.38 G298 (kcal/mol) = -72.29 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), S(1301); S(200)(+M)=S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.456e+00 1.776e+00 -1.386e-02 -2.245e-03 / CHEB/ 2.609e+00 3.217e-01 -2.327e-01 3.963e-02 / CHEB/ -1.006e-02 7.643e-01 -1.186e-01 -3.084e-02 / CHEB/ -3.113e-01 3.373e-01 1.092e-01 -3.265e-02 / CHEB/ -2.315e-01 -6.354e-02 8.332e-02 2.845e-02 / CHEB/ -9.469e-02 -1.170e-01 -1.653e-02 2.154e-02 / | |||||||||||||||||||
| 59615. | ![]() |
⇔ | + ![]() |
PDepNetwork #229 | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = 36.45
S298 (cal/mol*K) = 31.39 G298 (kcal/mol) = 27.09 |
|||||||||||||||||||
| ! PDep reaction: PDepNetwork #229 ! Flux pairs: S(200), OH(2); S(200), S(130); S(200)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.512e+00 1.878e-01 -3.269e-01 2.772e-02 / CHEB/ 1.271e+01 1.520e+00 1.281e-01 -6.828e-02 / CHEB/ -1.863e-01 2.788e-01 1.302e-01 1.262e-02 / CHEB/ -3.392e-01 -3.482e-02 2.271e-02 6.140e-03 / CHEB/ -2.362e-01 -4.628e-02 -2.816e-03 2.023e-03 / CHEB/ -1.093e-01 -4.123e-02 -5.363e-03 4.405e-03 / | |||||||||||||||||||
| 59831. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -61.88
S298 (cal/mol*K) = -4.45 G298 (kcal/mol) = -60.56 |
|||||||||||||||||||
| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(445)=CH2O(20)+S(379) 7.230000e+13 0.000 0.726 | |||||||||||||||||||
| 59847. | + ![]() |
⇔ | + ![]() |
Disproportionation | |||||||||||||||
|
|||||||||||||||||||
| H298 (kcal/mol) = -46.83
S298 (cal/mol*K) = -6.40 G298 (kcal/mol) = -44.93 |
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| ! Template reaction: Disproportionation ! Flux pairs: S(445), S(379); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(445)=C2H4(30)+S(379) 4.560000e+14 -0.700 2.448 | |||||||||||||||||||
| 60174. | + ![]() |
⇔ | + ![]() |
H_Abstraction | |||||||||||||||
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| H298 (kcal/mol) = -5.43
S298 (cal/mol*K) = -0.58 G298 (kcal/mol) = -5.26 |
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| ! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(379), S(445); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N- ! Sp-6R!H-5BrCFINOPSSi ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(379)=CH2O(20)+S(445) 2.238560e+09 0.643 3.687 | |||||||||||||||||||
| 60878. | ![]() |
⇔ | + ![]() |
PDepNetwork #2989 | |||||||||||||||
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| H298 (kcal/mol) = 111.53
S298 (cal/mol*K) = 40.77 G298 (kcal/mol) = 99.38 |
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| ! PDep reaction: PDepNetwork #2989 ! Flux pairs: S(1301), OH(2); S(1301), S(130); S(1301)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.803e+01 6.103e-01 -1.650e-01 3.055e-02 / CHEB/ 3.446e+01 7.132e-01 -8.175e-02 -2.821e-02 / CHEB/ -6.323e-01 2.682e-01 3.921e-02 -2.957e-02 / CHEB/ -2.963e-01 4.940e-02 4.504e-02 -3.219e-03 / CHEB/ -1.194e-01 -2.069e-02 2.069e-02 8.974e-03 / CHEB/ -4.424e-02 -2.848e-02 3.541e-03 7.401e-03 / | |||||||||||||||||||
| 60913. | ![]() |
⇔ | + ![]() |
PDepNetwork #2989 | |||||||||||||||
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| H298 (kcal/mol) = 159.73
S298 (cal/mol*K) = 45.35 G298 (kcal/mol) = 146.22 |
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| ! PDep reaction: PDepNetwork #2989 ! Flux pairs: S(1301), O(9); S(1301), S(164); S(1301)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.671e+01 1.978e+00 -1.495e-02 -8.069e-03 / CHEB/ 5.512e+01 2.172e-02 1.478e-02 7.896e-03 / CHEB/ 1.636e-01 -1.438e-03 -9.108e-04 -4.240e-04 / CHEB/ -3.194e-01 -1.726e-03 -1.181e-03 -6.369e-04 / CHEB/ -3.012e-01 5.820e-04 3.797e-04 1.878e-04 / CHEB/ -1.663e-01 -3.893e-04 -2.568e-04 -1.298e-04 / | |||||||||||||||||||
| 60937. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3001 | |||||||||||||||
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #3001 ! Flux pairs: S(1301), S(1301); O2(157), O2(4); O2(157)+S(1301)(+M)=O2(4)+S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.997e+00 -7.342e-03 -5.093e-03 -2.812e-03 / CHEB/ 1.838e+00 1.154e-03 7.981e-04 4.384e-04 / CHEB/ 1.473e-01 -1.853e-04 -1.279e-04 -6.999e-05 / CHEB/ 2.297e-02 3.865e-04 2.671e-04 1.465e-04 / CHEB/ 3.556e-03 1.853e-04 1.282e-04 7.054e-05 / CHEB/ -5.945e-04 9.681e-05 6.700e-05 3.686e-05 / DUPLICATE | |||||||||||||||||||
| 60975. | + ![]() |
⇔ | + ![]() |
PDepNetwork #3000 | |||||||||||||||
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| H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00 G298 (kcal/mol) = -22.54 |
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| ! PDep reaction: PDepNetwork #3000 ! Flux pairs: S(1301), S(1301); O2(157), O2(4); O2(157)+S(1301)(+M)=O2(4)+S(1301)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.925e+00 -7.598e-02 -4.994e-02 -2.509e-02 / CHEB/ 2.022e+00 7.114e-02 4.549e-02 2.166e-02 / CHEB/ 2.952e-01 -6.315e-03 -3.130e-03 -6.195e-04 / CHEB/ 9.211e-02 -9.222e-04 -7.578e-04 -5.159e-04 / CHEB/ 3.115e-02 2.700e-04 1.583e-04 5.974e-05 / CHEB/ 1.047e-02 1.416e-04 1.019e-04 5.941e-05 / DUPLICATE | |||||||||||||||||||


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C(F)(F)F(132).png)
(F)[C](Br)CC[C](Br)C(F)(F)F(136).png)
(C[C](Br)C(F)(F)F)C(F)(F)F(137).png)
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C(F)(F)F)C(F)(F)F(186).png)
(F)F)CC1(Br)C(F)(F)F(317).png)
(C(=C)C(F)(F)F)C(F)(F)F(311).png)
C(F)(F)F)C(F)(F)F(362).png)
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(F)C1(Br)CCC1(Br)C(F)(F)F(172).png)
C(F)(F)F(164).png)
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(F)F)C(F)(F)F(379).png)
Br(125).png)
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Br(479).png)
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(F)C1=C(C(F)(F)F)CC1(380).png)
(F)[C](Br)CBr(144).png)
(O[O])C(F)(F)F)C(F)(F)F(333).png)
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(F)F(213).png)
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(F)F(127).png)
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C(F)(F)F(830).png)
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C(F)(F)F(130).png)
C(F)(F)F(140).png)
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(F)F(404).png)
C(F)(F)F(162).png)
(F)F)OO1(832).png)
(F)C1(Br)CO1(161).png)
C(F)(F)F(200).png)
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(F)C[C](Br)C(F)(F)F(410).png)
(CC(F)(F)F)C(F)(F)F(1423).png)
(F)[CH]C(Br)C(F)(F)F(1108).png)
(F)C=CC(F)(F)F(1465).png)
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C(F)(F)F(463).png)
(O[O])C(F)(F)F(1576).png)
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(Br)C(F)(F)F(143).png)
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C(F)(F)F(1503).png)
(F)C1[C]C1(F)F(1397).png)
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(F)F)C(F)(F)F(445).png)
(F)F)(O[O])C(F)(F)F(2576).png)
C(F)(F)F(2545).png)
(F)CC1(C(F)(F)F)[C]=COO1(2583).png)
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=C(F)F(835).png)
(F)F(220).png)
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(F)C1=CC1(F)F(943).png)
OO1(3387).png)
(F)F(3509).png)
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(F)F)C(F)(F)F(2577).png)
(F)F(2262).png)
[C](F)F(825).png)
(F)OOC[C](Br)C(F)(F)F(1097).png)
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[C](F)F(4530).png)
C=[C]C(F)(F)F(1392).png)
C(F)F(5015).png)
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C(F)(F)O[O](4440).png)
F(502).png)
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(F)C1(Br)COO1(160).png)
C(F)(F)F(1307).png)
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(F)F(3200).png)
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F(5016).png)
(CC(F)(F)F)C(F)(F)F(1724).png)
(F)O[O](7372).png)
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(O[O])C(F)(F)F(564).png)
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F(1490).png)
[CH]COO1(7538).png)
(F)C1C=C1(6456).png)
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(F)CC(Br)(CBr)C(F)(F)F(6728).png)
F(588).png)
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(F)F(441).png)
(F)F(6362).png)
(F)C=C=CC[C](Br)C(F)(F)F(9479).png)
(C=C=CC(F)(F)F)C(F)(F)F(9478).png)
[C](F)F(9356).png)
F(9453).png)
[C]=C(F)F(9617).png)
C(F)(F)F(6892).png)
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=CCCBr(7449).png)
F(9452).png)
(F)CBr(7451).png)
=C(F)F(9614).png)
(F)F)C(F)(F)F(9586).png)
(F)C=C1C=C(C(F)(F)F)C1(14262).png)
(F)F)C(F)(F)F(14266).png)
(F)F)C(F)(F)F(14511).png)
(F)F)C(F)(F)F(14261).png)
(F)F)C(F)(F)F(14650).png)
C(F)(F)F)C(F)(F)F(14844).png)
(F)F)C(F)(F)F(14637).png)
C(=CC(F)(F)F)C(F)(F)F(14846).png)
(F)F)C(F)(F)F(14277).png)
(F)F)C1C(F)(F)F(14900).png)
(F)C=C(C1[C]=COO1)C(F)(F)F(14952).png)
(F)F)C1C(F)(F)F(14405).png)
(F)F)C(F)(F)F(14652).png)
(F)[CH]C1(C(F)(F)F)C2=COOC21(15139).png)
(F)C1C23[CH]OOC2C13C(F)(F)F(15352).png)
(F)C=C(C1=COO[CH]1)C(F)(F)F(15135).png)
=C([CH]C(F)(F)F)C(F)(F)F(15518).png)
(C=O)C(=CC(F)(F)F)C(F)(F)F(15597).png)
C=O)C(F)(F)F)C(F)(F)F(15596).png)
(F)F)C(F)(F)F)C=O(15531).png)
(F)F)C(F)(F)F(15905).png)
=C(C(CBr)C(F)(F)F)C(F)(F)F(16181).png)
C(F)(F)F(1301).png)